(1's,4'r)-4-(3,4-Difluorophenethyl)-4'-propyl-1,1'-bi(cyclohexane)

Introduction

CAS No. :	107215-66-7	MDL No. :	MFCD20488042
Formula :	C23H34F2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FQZFDALKYRQQTE-UHFFFAOYSA-N
M.W :	348.51	Pubchem ID :	13906742
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.74
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.01
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) :	-1.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.79
Log Po/w (XLOGP3) :	9.45
Log Po/w (WLOGP) :	8.15
Log Po/w (MLOGP) :	7.13
Log Po/w (SILICOS-IT) :	7.32
Consensus Log Po/w :	7.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.74
Solubility :	0.0000064 mg/ml ; 0.0000000184 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.36
Solubility :	0.000000153 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.33
Solubility :	0.0000161 mg/ml ; 0.0000000462 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.03

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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