4-Amino-N-(pyrimidin-2-yl)benzenesulfonamide

Introduction

CAS No. :	68-35-9	MDL No. :	MFCD00006065
Formula :	C10H10N4O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SEEPANYCNGTZFQ-UHFFFAOYSA-N
M.W :	250.28	Pubchem ID :	5215
Synonyms :	NSC 35600	Chemical Name :	4-Amino-N-(pyrimidin-2-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.55
TPSA :	106.35 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) :	-7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.76
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	-0.6
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	5.48 mg/ml ; 0.0219 mol/l
Class :	Very soluble
Log S (Ali) :	-1.69
Solubility :	5.1 mg/ml ; 0.0204 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0403 mg/ml ; 0.000161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.3

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P272-P280-P285-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P333+P313-P337+P313-P342+P311-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319-H334-H335	Packing Group:	N/A
GHS Pictogram:

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