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[ CAS No. 106685-40-9 ] {[proInfo.proName]}

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Chemical Structure| 106685-40-9
Chemical Structure| 106685-40-9
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Josephine Bicknell ; Sidhaesh A. Agarwal ; Kyle J. Petersen , et al. DOI:

Abstract: Lipophilic aggregation using adamantanes is a widely exploited molecular property in medicinal and materials chemistry. Adamantanes are traditionally installed to molecular units via covalent bonds. However, the noncovalent installation of adamantanes has been relatively underexplored and presents the potential to bring properties associated with adamantanes to molecules without affecting their intrinsic properties (e.g., pharmacophores). Here, we systematically study a series of adamantanecarboxylic acids with varying substitution levels of methyl groups and their cocrystals with bipyridines. Specifically, single-crystal X-ray diffraction shows that while the directionality of single-component adamantanes is notably sensitive to changes in methyl substitution, hydrogen-bonded cocrystals with bipyridines show consistent and robust packing due to π-stacking predominance. Our observations are supported by Hirshfeld surface and energy framework analyses. The applicability of cocrystal formation of adamantanes bearing carboxylic acids was used to generate the first cocrystals of adapalene, an adamantane-bearing retinoid used for treating acne vulgaris. We envisage our study to inspire noncovalent (i.e., cocrystal) installation of adamantanes to generate lipophilic aggregation in multicomponent systems.

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Product Details of [ 106685-40-9 ]

CAS No. :106685-40-9 MDL No. :MFCD03106112
Formula : C28H28O3 Boiling Point : -
Linear Structure Formula :- InChI Key :LZCDAPDGXCYOEH-UHFFFAOYSA-N
M.W : 412.52 Pubchem ID :60164
Synonyms :
CD271
Chemical Name :6-(3-(Adamantan-1-yl)-4-methoxyphenyl)-2-naphthoic acid

Calculated chemistry of [ 106685-40-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.39
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 124.61
TPSA : 46.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.8
Log Po/w (XLOGP3) : 7.7
Log Po/w (WLOGP) : 6.68
Log Po/w (MLOGP) : 5.34
Log Po/w (SILICOS-IT) : 6.2
Consensus Log Po/w : 5.95

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -7.37
Solubility : 0.0000177 mg/ml ; 0.000000043 mol/l
Class : Poorly soluble
Log S (Ali) : -8.52
Solubility : 0.00000125 mg/ml ; 0.000000003 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.07
Solubility : 0.00000353 mg/ml ; 0.0000000086 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.0

Safety of [ 106685-40-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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Reason: Free-salt

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