16803-97-7 4-Amino-N-(4-aminophenyl)benzenesulfonamide

Introduction

CAS No. :	16803-97-7	MDL No. :	MFCD00082174
Formula :	C12H13N3O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LWOAIKNLRVQTFT-UHFFFAOYSA-N
M.W :	263.32	Pubchem ID :	768320
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	72.36
TPSA :	106.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.59 mg/ml ; 0.00224 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.151 mg/ml ; 0.000572 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0176 mg/ml ; 0.0000667 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501	UN#:	3077
Hazard Statements:	H302+H312-H315-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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