(trans,trans)-4-Butyl-4'-vinyl-1,1'-bi(cyclohexane)

Introduction

CAS No. :	153429-47-1	MDL No. :	MFCD11053345
Formula :	C18H32	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNJLLLQZSIESBM-UHFFFAOYSA-N
M.W :	248.45	Pubchem ID :	19702460
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.94
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.24
Log Po/w (XLOGP3) :	7.94
Log Po/w (WLOGP) :	5.98
Log Po/w (MLOGP) :	6.38
Log Po/w (SILICOS-IT) :	5.34
Consensus Log Po/w :	5.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.05
Solubility :	0.00022 mg/ml ; 0.000000886 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.79
Solubility :	0.00000402 mg/ml ; 0.0000000162 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0112 mg/ml ; 0.0000452 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.84

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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