trans,trans-4-Butyl-4'-(3,4-difluorophenyl)-1,1'-bi(cyclohexane)

Introduction

CAS No. :	82832-58-4	MDL No. :	MFCD11053391
Formula :	C22H32F2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NZXZINXFUSKTPH-UHFFFAOYSA-N
M.W :	334.49	Pubchem ID :	14993439
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.73
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.2
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.68
Log Po/w (XLOGP3) :	8.99
Log Po/w (WLOGP) :	8.08
Log Po/w (MLOGP) :	6.92
Log Po/w (SILICOS-IT) :	6.93
Consensus Log Po/w :	7.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.43
Solubility :	0.0000124 mg/ml ; 0.0000000369 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.88
Solubility :	0.000000441 mg/ml ; 0.0000000013 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.94
Solubility :	0.0000385 mg/ml ; 0.000000115 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.92

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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