(trans,trans)-4-(p-Tolyl)-4'-vinyl-1,1'-bi(cyclohexane)

Introduction

CAS No. :	155041-85-3	MDL No. :	MFCD12911573
Formula :	C21H30	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BCUMFFLWJNKNOU-UHFFFAOYSA-N
M.W :	282.46	Pubchem ID :	20580010
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.16
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) :	-2.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.15
Log Po/w (XLOGP3) :	7.63
Log Po/w (WLOGP) :	6.26
Log Po/w (MLOGP) :	6.77
Log Po/w (SILICOS-IT) :	5.87
Consensus Log Po/w :	6.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.41
Solubility :	0.000109 mg/ml ; 0.000000388 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.47
Solubility :	0.0000096 mg/ml ; 0.000000034 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.64
Solubility :	0.00065 mg/ml ; 0.0000023 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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