N-((1R,2R)-2-Aminocyclohexyl)-4-methylbenzenesulfonamide

Introduction

CAS No. :	174291-96-4	MDL No. :	MFCD09842716
Formula :	C13H20N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VVOFSHARRCJLLA-CHWSQXEVSA-N
M.W :	268.38	Pubchem ID :	10506628
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.93
TPSA :	80.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.687 mg/ml ; 0.00256 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.297 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.066 mg/ml ; 0.000246 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.3

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

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