4-((6-Aminopyrimidin-4-yl)amino)benzenesulfonamide hydrochloride

Introduction

CAS No. :	21886-12-4	MDL No. :	MFCD00023272
Formula :	C10H12ClN5O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XBXQRCJKDCEQBS-UHFFFAOYSA-N
M.W :	301.75	Pubchem ID :	16760362
Synonyms :	PNU 112455A;PNU112455A hydrochloride	Chemical Name :	4-((6-Aminopyrimidin-4-yl)amino)benzenesulfonamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	73.94
TPSA :	132.37 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) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	-0.97
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.64 mg/ml ; 0.00212 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.102 mg/ml ; 0.000337 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.112 mg/ml ; 0.000371 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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