(trans,trans)-4'-Propyl-[1,1'-bi(cyclohexane)]-4-carbonitrile

Introduction

CAS No. :	65355-35-3	MDL No. :	MFCD11053435
Formula :	C16H27N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GPKWICXATIXXQY-UHFFFAOYSA-N
M.W :	233.39	Pubchem ID :	103365
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.55
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	5.85
Log Po/w (WLOGP) :	4.92
Log Po/w (MLOGP) :	3.92
Log Po/w (SILICOS-IT) :	4.1
Consensus Log Po/w :	4.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.77
Solubility :	0.00392 mg/ml ; 0.0000168 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.12
Solubility :	0.000177 mg/ml ; 0.000000756 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0611 mg/ml ; 0.000262 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.5

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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