61204-03-3 4-(trans-4-Heptylcyclohexyl)benzonitrile

Introduction

CAS No. :	61204-03-3	MDL No. :	MFCD01941020
Formula :	C20H29N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NSGMZTNTQKRAFA-UHFFFAOYSA-N
M.W :	283.45	Pubchem ID :	109064
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	7
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.69
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.15
Log Po/w (XLOGP3) :	7.68
Log Po/w (WLOGP) :	6.19
Log Po/w (MLOGP) :	4.56
Log Po/w (SILICOS-IT) :	5.95
Consensus Log Po/w :	5.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.19
Solubility :	0.000185 mg/ml ; 0.000000653 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.02
Solubility :	0.0000027 mg/ml ; 0.0000000095 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.5
Solubility :	0.0000894 mg/ml ; 0.000000316 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

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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