N-Ethyl-2-isopropyl-5-methylcyclohexanecarboxamide

Introduction

CAS No. :	39711-79-0	MDL No. :	MFCD00130071
Formula :	C13H25NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUNOFAIHSALQQH-UHFFFAOYSA-N
M.W :	211.34	Pubchem ID :	62907
Synonyms :	Cyclohexanecarboxamide;Ethyl menthane carboxamide;Hexahydrobenzamide;N-Ethyl-5-methyl-2-(1-methylethyl)-cyclohexanecarboxamide;WS3	Chemical Name :	N-Ethyl-2-isopropyl-5-methylcyclohexanecarboxamide

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.49
TPSA :	29.1 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) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.179 mg/ml ; 0.000846 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0365 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.288 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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