Cyclohexanecarboxamide

Introduction

CAS No. :	1122-56-1	MDL No. :	MFCD00009693
Formula :	C7H13NO	Boiling Point :	No data available
Linear Structure Formula :	H2NC(O)C6H11	InChI Key :	PNZXMIKHJXIPEK-UHFFFAOYSA-N
M.W :	127.18	Pubchem ID :	14283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.56
TPSA :	43.09 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	5.21 mg/ml ; 0.0409 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	1.95 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.87
Solubility :	17.3 mg/ml ; 0.136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

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

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