1,3-Difluoro-5-(trans-4-propylcyclohexyl)benzene

Introduction

CAS No. :	144261-13-2	MDL No. :	MFCD09750933
Formula :	C15H20F2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHOUEKQRKXYGHJ-UHFFFAOYSA-N
M.W :	238.32	Pubchem ID :	18469434
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
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 :	67.67
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.53
Log Po/w (XLOGP3) :	5.99
Log Po/w (WLOGP) :	5.88
Log Po/w (MLOGP) :	5.32
Log Po/w (SILICOS-IT) :	5.23
Consensus Log Po/w :	5.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.00167 mg/ml ; 0.00000701 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.77
Solubility :	0.000408 mg/ml ; 0.00000171 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.00103 mg/ml ; 0.00000432 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.8

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

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