(trans,trans)-4-(3,4-Difluorophenyl)-4'-vinyl-1,1'-bi(cyclohexane)

Introduction

CAS No. :	142400-92-8	MDL No. :	MFCD09842838
Formula :	C20H26F2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ALFLDQIYGBNZCO-UHFFFAOYSA-N
M.W :	304.42	Pubchem ID :	12010662
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.11
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.12
Log Po/w (XLOGP3) :	7.47
Log Po/w (WLOGP) :	7.07
Log Po/w (MLOGP) :	6.39
Log Po/w (SILICOS-IT) :	6.16
Consensus Log Po/w :	6.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.44
Solubility :	0.000111 mg/ml ; 0.000000365 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.3
Solubility :	0.0000152 mg/ml ; 0.0000000498 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.8
Solubility :	0.000481 mg/ml ; 0.00000158 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.67

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

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