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

Introduction

CAS No. :	82832-57-3	MDL No. :	MFCD09838997
Formula :	C21H30F2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FSWZOZXLWVWJAH-UHFFFAOYSA-N
M.W :	320.46	Pubchem ID :	581325
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.71
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.39
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) :	-2.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.35
Log Po/w (XLOGP3) :	8.45
Log Po/w (WLOGP) :	7.69
Log Po/w (MLOGP) :	6.7
Log Po/w (SILICOS-IT) :	6.55
Consensus Log Po/w :	6.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.08
Solubility :	0.0000267 mg/ml ; 0.0000000833 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.32
Solubility :	0.00000153 mg/ml ; 0.0000000048 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.54
Solubility :	0.0000918 mg/ml ; 0.000000286 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.8

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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