N1-(4-Aminophenyl)benzene-1,4-diamine sulfate

Introduction

CAS No. :	53760-27-3	MDL No. :	MFCD00013113
Formula :	C12H15N3O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OOZQLPDAELLDNY-UHFFFAOYSA-N
M.W :	297.33	Pubchem ID :	104599
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	5.0
Molar Refractivity :	79.02
TPSA :	147.05 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) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.13
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	1.06 mg/ml ; 0.00356 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.122 mg/ml ; 0.000411 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0166 mg/ml ; 0.0000558 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.28

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

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