4-(trans-4-Propylcyclohexyl)-4'-(trifluoromethyl)-1,1'-biphenyl

Introduction

CAS No. :	137644-51-0	MDL No. :	MFCD16039345
Formula :	C22H25F3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XHAQVTQQTINORH-UHFFFAOYSA-N
M.W :	346.43	Pubchem ID :	19039044
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.19
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.25
Log Po/w (XLOGP3) :	8.3
Log Po/w (WLOGP) :	8.6
Log Po/w (MLOGP) :	6.5
Log Po/w (SILICOS-IT) :	7.07
Consensus Log Po/w :	6.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.24
Solubility :	0.0000198 mg/ml ; 0.0000000573 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.16
Solubility :	0.00000237 mg/ml ; 0.0000000068 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.17
Solubility :	0.00000236 mg/ml ; 0.0000000068 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

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

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