4-Amino-6-chlorobenzene-1,3-disulfonamide

Introduction

CAS No. :	121-30-2	MDL No. :	MFCD00007933
Formula :	C6H8ClN3O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IHJCXVZDYSXXFT-UHFFFAOYSA-N
M.W :	285.73	Pubchem ID :	67136
Synonyms :		Chemical Name :	4-Amino-6-chlorobenzene-1,3-disulfonamide

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	57.85
TPSA :	163.1 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) :	-8.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.2
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	-1.21
Log Po/w (SILICOS-IT) :	-1.73
Consensus Log Po/w :	-0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	9.06 mg/ml ; 0.0317 mol/l
Class :	Very soluble
Log S (Ali) :	-2.55
Solubility :	0.804 mg/ml ; 0.00281 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	4.71 mg/ml ; 0.0165 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

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

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