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

Introduction

CAS No. :	129738-34-7	MDL No. :	MFCD11053467
Formula :	C19H34	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ALEUVXQGVOQDBD-UHFFFAOYSA-N
M.W :	262.47	Pubchem ID :	19937987
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.74
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.42
Log Po/w (XLOGP3) :	8.48
Log Po/w (WLOGP) :	6.37
Log Po/w (MLOGP) :	6.61
Log Po/w (SILICOS-IT) :	5.73
Consensus Log Po/w :	6.32

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 :	0.000101 mg/ml ; 0.000000386 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.35
Solubility :	0.00000117 mg/ml ; 0.0000000045 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.0047 mg/ml ; 0.0000179 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.95

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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