Methyl 3-chloro-5-(N-(4,6-difluoro-[1,1'-biphenyl]-3-yl)sulfamoyl)-4-hydroxybenzoate

Introduction

CAS No. :	2375840-87-0	MDL No. :	N/A
Formula :	C20H14ClF2NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSTSHUWHIDBZAK-UHFFFAOYSA-N
M.W :	453.84	Pubchem ID :	137796782
Synonyms :		Chemical Name :	Methyl 3-chloro-5-(N-(4,6-difluoro-[1,1'-biphenyl]-3-yl)sulfamoyl)-4-hydroxybenzoate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.22
TPSA :	101.08 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	4.95
Log Po/w (WLOGP) :	6.31
Log Po/w (MLOGP) :	3.98
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	4.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.82
Solubility :	0.000686 mg/ml ; 0.00000151 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.81
Solubility :	0.0000702 mg/ml ; 0.000000155 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.96
Solubility :	0.00000502 mg/ml ; 0.0000000111 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-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