4,4'-Diamino-[1,1'-biphenyl]-2,2'-disulfonic acid(contains 30% Water at maximum)

Introduction

CAS No. :	117-61-3	MDL No. :	MFCD00041885
Formula :	C12H12N2O6S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MBJAPGAZEWPEFB-UHFFFAOYSA-N
M.W :	344.36	Pubchem ID :	8337
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	80.4
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) :	-10.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.71
Log Po/w (XLOGP3) :	-2.34
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	-1.24
Consensus Log Po/w :	-0.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-0.71
Solubility :	67.7 mg/ml ; 0.197 mol/l
Class :	Very soluble
Log S (Ali) :	-0.85
Solubility :	48.5 mg/ml ; 0.141 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.473 mg/ml ; 0.00137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.82

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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