4'-(trans-4-Pentylcyclohexyl)-[1,1'-biphenyl]-4-carbonitrile

Introduction

CAS No. :	68065-81-6	MDL No. :	MFCD01076317
Formula :	C24H29N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QKEBUASRTJNJJS-UHFFFAOYSA-N
M.W :	331.49	Pubchem ID :	106491
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.46
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.51
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.39
Log Po/w (XLOGP3) :	8.22
Log Po/w (WLOGP) :	7.08
Log Po/w (MLOGP) :	5.18
Log Po/w (SILICOS-IT) :	6.84
Consensus Log Po/w :	6.34

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.03
Solubility :	0.0000307 mg/ml ; 0.0000000927 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.58
Solubility :	0.000000871 mg/ml ; 0.0000000026 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.19
Solubility :	0.00000217 mg/ml ; 0.0000000065 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.61

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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