Methyl 2-(chlorosulfonyl)-3-methylbenzoate

Introduction

CAS No. :	126535-26-0	MDL No. :	MFCD09030584
Formula :	C9H9ClO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YZNFOAXNTIGWQG-UHFFFAOYSA-N
M.W :	248.68	Pubchem ID :	10933885
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.77
TPSA :	68.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.359 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.144 mg/ml ; 0.000578 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0972 mg/ml ; 0.000391 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
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