4-(2-Aminoethyl)benzenesulfonamide

Introduction

CAS No. :	35303-76-5	MDL No. :	MFCD00010301
Formula :	C8H12N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FXNSVEQMUYPYJS-UHFFFAOYSA-N
M.W :	200.26	Pubchem ID :	169682
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.92
TPSA :	94.56 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) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	15.3 mg/ml ; 0.0762 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	8.73 mg/ml ; 0.0436 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.763 mg/ml ; 0.00381 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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