1-Methyl-4-oxocyclohexanecarboxylic acid

Introduction

CAS No. :	24463-41-0	MDL No. :	MFCD18374767
Formula :	C8H12O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YRFRXDSPVDAITF-UHFFFAOYSA-N
M.W :	156.18	Pubchem ID :	22609943
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.17
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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	0.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	18.6 mg/ml ; 0.119 mol/l
Class :	Very soluble
Log S (Ali) :	-0.99
Solubility :	15.8 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	10.5 mg/ml ; 0.0675 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

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

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