trans-4'-(p-tolyl)-[1,1'-Bi(cyclohexan)]-4-one

Introduction

CAS No. :	125962-80-3	MDL No. :	MFCD13194928
Formula :	C19H26O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KPISRXVEAOLMIF-UHFFFAOYSA-N
M.W :	270.41	Pubchem ID :	9921580
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.63
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.22
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	4.96
Log Po/w (WLOGP) :	5.03
Log Po/w (MLOGP) :	4.34
Log Po/w (SILICOS-IT) :	5.09
Consensus Log Po/w :	4.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.73
Solubility :	0.00502 mg/ml ; 0.0000186 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.06
Solubility :	0.00237 mg/ml ; 0.00000878 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.32
Solubility :	0.00131 mg/ml ; 0.00000483 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

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

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