3-(Methoxycarbonyl)cyclohexanecarboxylic acid

Introduction

CAS No. :	25090-39-5	MDL No. :	MFCD17170191
Formula :	C9H14O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PODOUIALODEQFA-UHFFFAOYSA-N
M.W :	186.21	Pubchem ID :	317553
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.32
TPSA :	63.6 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	6.97 mg/ml ; 0.0375 mol/l
Class :	Very soluble
Log S (Ali) :	-1.92
Solubility :	2.22 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	54.1 mg/ml ; 0.29 mol/l
Class :	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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