4-Chloro-3-sulfamoylbenzoic acid

Introduction

CAS No. :	1205-30-7	MDL No. :	MFCD00012375
Formula :	C7H6ClNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FHQAWINGVCDTTG-UHFFFAOYSA-N
M.W :	235.64	Pubchem ID :	14568
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.41
TPSA :	105.84 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	0.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	3.04 mg/ml ; 0.0129 mol/l
Class :	Very soluble
Log S (Ali) :	-2.44
Solubility :	0.86 mg/ml ; 0.00365 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	2.58 mg/ml ; 0.0109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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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