4-Amino-6-(trifluoromethyl)benzene-1,3-disulfonamide

Introduction

CAS No. :	654-62-6	MDL No. :	MFCD00197629
Formula :	C7H8F3N3O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KRVABEGPNKGLOT-UHFFFAOYSA-N
M.W :	319.28	Pubchem ID :	69561
Synonyms :	2,4-Disulfamyl-5-trifluoromethylaniline	Chemical Name :	4-Amino-6-(trifluoromethyl)benzene-1,3-disulfonamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	57.84
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) :	-8.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.23
Log Po/w (XLOGP3) :	-0.19
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	-0.71
Log Po/w (SILICOS-IT) :	-1.29
Consensus Log Po/w :	0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	5.87 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (Ali) :	-2.78
Solubility :	0.531 mg/ml ; 0.00166 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	2.93 mg/ml ; 0.00918 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.36

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

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