2,5-Diaminobenzenesulfonic acid

Introduction

CAS No. :	88-45-9	MDL No. :	MFCD00007904
Formula :	C6H8N2O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HEAHMJLHQCESBZ-UHFFFAOYSA-N
M.W :	188.20	Pubchem ID :	66617
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 :	45.11
TPSA :	114.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.3
Log Po/w (XLOGP3) :	-4.65
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	-1.18
Consensus Log Po/w :	-1.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	1.62
Solubility :	7820.0 mg/ml ; 41.6 mol/l
Class :	Highly soluble
Log S (Ali) :	2.86
Solubility :	137000.0 mg/ml ; 730.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	17.5 mg/ml ; 0.0929 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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

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