2-Chloro-4-fluoro-5-sulfamoylbenzoic acid

Introduction

CAS No. :	4793-24-2	MDL No. :	MFCD01321357
Formula :	C7H5ClFNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DDGOQDDPEWYVRD-UHFFFAOYSA-N
M.W :	253.64	Pubchem ID :	4241546
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.36
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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.29
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	2.3 mg/ml ; 0.00906 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.729 mg/ml ; 0.00287 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	1.47 mg/ml ; 0.00578 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.15

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine