3,4-Diaminobenzenesulfonamide

Introduction

CAS No. :	2360-20-5	MDL No. :	MFCD00277940
Formula :	C6H9N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QULXUUQWVHVHSM-UHFFFAOYSA-N
M.W :	187.22	Pubchem ID :	2735927
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	46.25
TPSA :	120.58 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) :	-8.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.2
Log Po/w (XLOGP3) :	-0.78
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	-0.86
Log Po/w (SILICOS-IT) :	-1.42
Consensus Log Po/w :	-0.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	28.8 mg/ml ; 0.154 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	9.96 mg/ml ; 0.0532 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	10.6 mg/ml ; 0.0566 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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