1039020-81-9 Methyl 2-(chlorosulfonyl)-5-nitrobenzoate

Introduction

CAS No. :	1039020-81-9	MDL No. :	MFCD25970336
Formula :	C8H6ClNO6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPTIZFCHBWTYSC-UHFFFAOYSA-N
M.W :	279.65	Pubchem ID :	59285013
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.63
TPSA :	114.64 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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	-0.82
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.283 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (Ali) :	-4.3
Solubility :	0.0139 mg/ml ; 0.0000497 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	1.13 mg/ml ; 0.00405 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.4

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-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