3-Oxocyclohexanecarboxylic acid

Introduction

CAS No. :	16205-98-4	MDL No. :	MFCD01320172
Formula :	C7H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WATQNARHYZXAGY-UHFFFAOYSA-N
M.W :	142.15	Pubchem ID :	2760252
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.62
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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.61
Solubility :	34.8 mg/ml ; 0.245 mol/l
Class :	Very soluble
Log S (Ali) :	-0.62
Solubility :	34.1 mg/ml ; 0.24 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	39.7 mg/ml ; 0.279 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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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