4,4-Diamino-2,2-stilbenedisulfonic acid

Introduction

CAS No. :	81-11-8	MDL No. :	MFCD00024946
Formula :	C14H14N2O6S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	REJHVSOVQBJEBF-OWOJBTEDSA-N
M.W :	370.40	Pubchem ID :	5284378
Synonyms :		Chemical Name :	4,4-Diamino-2,2-stilbenedisulfonic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	90.34
TPSA :	177.54 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.37
Log Po/w (XLOGP3) :	-1.7
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	-0.67
Consensus Log Po/w :	0.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	25.0 mg/ml ; 0.0674 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	11.3 mg/ml ; 0.0305 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.432 mg/ml ; 0.00117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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