Methyl 5-(chlorosulfonyl)-1-methyl-1H-pyrrole-2-carboxylate

Introduction

CAS No. :	306936-53-8	MDL No. :	MFCD02180789
Formula :	C7H8ClNO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AKPDQZQBPBSNPS-UHFFFAOYSA-N
M.W :	237.66	Pubchem ID :	2736899
Synonyms :		Chemical Name :	Methyl 5-(chlorosulfonyl)-1-methyl-1H-pyrrole-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.06
TPSA :	73.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	0.24
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.71 mg/ml ; 0.00721 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	1.05 mg/ml ; 0.00441 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.79
Solubility :	3.82 mg/ml ; 0.0161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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

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