3,4-Difluoro-4'-(trans-4-pentylcyclohexyl)-1,1'-biphenyl

Introduction

CAS No. :	134412-17-2	MDL No. :	MFCD09839000
Formula :	C23H28F2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NQLHGECGZRJQLF-UHFFFAOYSA-N
M.W :	342.47	Pubchem ID :	612307
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	102.72
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) :	-2.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.57
Log Po/w (XLOGP3) :	8.7
Log Po/w (WLOGP) :	8.33
Log Po/w (MLOGP) :	6.87
Log Po/w (SILICOS-IT) :	7.63
Consensus Log Po/w :	7.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.4
Solubility :	0.0000135 mg/ml ; 0.0000000395 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.58
Solubility :	0.000000902 mg/ml ; 0.0000000026 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.65
Solubility :	0.000000767 mg/ml ; 0.0000000022 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.53

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

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