cis-4-(Methoxycarbonyl)cyclohexanecarboxylic acid

Introduction

CAS No. :	1011-85-4	MDL No. :	MFCD01311246
Formula :	C9H14O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZQJNPHCQABYENK-UHFFFAOYSA-N
M.W :	186.21	Pubchem ID :	296850
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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	9.06 mg/ml ; 0.0486 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	3.41 mg/ml ; 0.0183 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 :	2.4

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

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