trans,trans-4'-Propyl-4-(3,4,5-trifluorophenyl)bicyclohexyl

Introduction

CAS No. :	131819-23-3	MDL No. :	MFCD09838998
Formula :	C21H29F3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FEWMLRARKGRCCE-UHFFFAOYSA-N
M.W :	338.45	Pubchem ID :	11772113
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.71
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.35
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.45
Log Po/w (XLOGP3) :	8.55
Log Po/w (WLOGP) :	8.24
Log Po/w (MLOGP) :	7.08
Log Po/w (SILICOS-IT) :	6.96
Consensus Log Po/w :	7.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.25
Solubility :	0.0000192 mg/ml ; 0.0000000568 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.42
Solubility :	0.00000128 mg/ml ; 0.0000000038 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.81
Solubility :	0.0000522 mg/ml ; 0.000000154 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.87

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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