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[ CAS No. 65646-68-6 ] {[proInfo.proName]}

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Chemical Structure| 65646-68-6
Chemical Structure| 65646-68-6
Structure of 65646-68-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 65646-68-6 ]

CAS No. :65646-68-6 MDL No. :MFCD00792674
Formula : C26H33NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :AKJHMTWEGVYYSE-FXILSDISSA-N
M.W : 391.55 Pubchem ID :5288209
Synonyms :
4-HPR;Fenretinide;HPR;McNR-1967;Ro 22-4667;Retinoic Acid p-hydroxyphenylamide;MK-4016;4-hydroxy(phenyl)retinamide;NSC 374551
Chemical Name :(2E,4E,6E,8E)-N-(4-Hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide

Calculated chemistry of [ 65646-68-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.35
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 124.56
TPSA : 49.33 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -3.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.35
Log Po/w (XLOGP3) : 7.25
Log Po/w (WLOGP) : 6.67
Log Po/w (MLOGP) : 4.58
Log Po/w (SILICOS-IT) : 6.22
Consensus Log Po/w : 5.81

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.53
Solubility : 0.000117 mg/ml ; 0.000000298 mol/l
Class : Poorly soluble
Log S (Ali) : -8.11
Solubility : 0.00000304 mg/ml ; 0.0000000078 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.67
Solubility : 0.000831 mg/ml ; 0.00000212 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.74

Safety of [ 65646-68-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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