(trans,trans)-4-(But-3-en-1-yl)-4'-(p-tolyl)-1,1'-bi(cyclohexane)

Introduction

CAS No. :	129738-42-7	MDL No. :	MFCD13188633
Formula :	C23H34	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OXPUOKDPOMJNKA-UHFFFAOYSA-N
M.W :	310.52	Pubchem ID :	18724321
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.78
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) :	-2.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.56
Log Po/w (XLOGP3) :	8.64
Log Po/w (WLOGP) :	7.04
Log Po/w (MLOGP) :	7.2
Log Po/w (SILICOS-IT) :	6.62
Consensus Log Po/w :	6.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.07
Solubility :	0.0000263 mg/ml ; 0.0000000848 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.52
Solubility :	0.000000944 mg/ml ; 0.000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.44
Solubility :	0.000114 mg/ml ; 0.000000366 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.53

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

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