4-Amino-3,5-dibromobenzenesulfonamide

Introduction

CAS No. :	39150-45-3	MDL No. :	MFCD00014783
Formula :	C6H6Br2N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DLXJPWSYRLLYSV-UHFFFAOYSA-N
M.W :	330.00	Pubchem ID :	3084733
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.24
TPSA :	94.56 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) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.405 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.558 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.172 mg/ml ; 0.000522 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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