147622-85-3 trans-4'-(3,4-Difluorophenyl)-[1,1'-bi(cyclohexan)]-4-one

Introduction

CAS No. :	147622-85-3	MDL No. :	MFCD26143179
Formula :	C18H22F2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IUJMYVYPSSBPCX-UHFFFAOYSA-N
M.W :	292.36	Pubchem ID :	11493045
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.17
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.3
Log Po/w (XLOGP3) :	4.8
Log Po/w (WLOGP) :	5.84
Log Po/w (MLOGP) :	4.87
Log Po/w (SILICOS-IT) :	5.38
Consensus Log Po/w :	4.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.76
Solubility :	0.00513 mg/ml ; 0.0000175 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.89
Solubility :	0.00376 mg/ml ; 0.0000129 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.48
Solubility :	0.00097 mg/ml ; 0.00000332 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.06

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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