4-Amino-N-phenethylbenzenesulfonamide

Introduction

CAS No. :	587850-67-7	MDL No. :	MFCD03716650
Formula :	C14H16N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BYWZPUPRVIECEC-UHFFFAOYSA-N
M.W :	276.35	Pubchem ID :	833539
Synonyms :		Chemical Name :	4-Amino-N-phenethylbenzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.04
TPSA :	80.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.245 mg/ml ; 0.000888 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.0905 mg/ml ; 0.000328 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.00126 mg/ml ; 0.00000457 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.3

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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