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[ CAS No. 765908-38-1 ] {[proInfo.proName]}

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Chemical Structure| 765908-38-1
Chemical Structure| 765908-38-1
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Product Details of [ 765908-38-1 ]

CAS No. :765908-38-1 MDL No. :MFCD05663839
Formula : C19H23BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :CMBBWFXLHUITFS-UHFFFAOYSA-N
M.W : 310.20 Pubchem ID :16217467
Synonyms :

Calculated chemistry of [ 765908-38-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.37
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 93.9
TPSA : 27.69 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.37
Log Po/w (WLOGP) : 3.41
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 3.36
Consensus Log Po/w : 2.75

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.64
Solubility : 0.00713 mg/ml ; 0.000023 mol/l
Class : Moderately soluble
Log S (Ali) : -4.67
Solubility : 0.00667 mg/ml ; 0.0000215 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.64
Solubility : 0.0000706 mg/ml ; 0.000000228 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.25

Safety of [ 765908-38-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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