1-Benzyl-4-oxocyclohexanecarboxylic acid

Introduction

CAS No. :	56868-12-3	MDL No. :	MFCD20257291
Formula :	C14H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NCNJCLUMOVAEAK-UHFFFAOYSA-N
M.W :	232.28	Pubchem ID :	12251390
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.65
TPSA :	54.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.895 mg/ml ; 0.00385 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.811 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0436 mg/ml ; 0.000187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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