Methyl cyclohexanecarboxylate

Introduction

CAS No. :	4630-82-4	MDL No. :	MFCD00001458
Formula :	C8H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZQWPRMPSCMSAJU-UHFFFAOYSA-N
M.W :	142.19	Pubchem ID :	20748
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.74
TPSA :	26.3 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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	1.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	1.5 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (Ali) :	-2.39
Solubility :	0.584 mg/ml ; 0.00411 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	6.11 mg/ml ; 0.043 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	3272
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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