N-(2-Aminophenyl)-N-methylmethanesulfonamide

Introduction

CAS No. :	90140-21-9	MDL No. :	MFCD16158909
Formula :	C8H12N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YPMKIXADVWKELK-UHFFFAOYSA-N
M.W :	200.26	Pubchem ID :	13314626
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.02
TPSA :	71.78 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	-0.48
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	5.82 mg/ml ; 0.0291 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	6.89 mg/ml ; 0.0344 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.67 mg/ml ; 0.00834 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine