5-(4-Chlorophenyl)-1-methyl-1H-pyrrole-2-carboxylic acid

Introduction

CAS No. :	1017414-83-3	MDL No. :	MFCD10006412
Formula :	C12H10ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SGAKOFWKZBYYON-UHFFFAOYSA-N
M.W :	235.67	Pubchem ID :	24277796
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.1
TPSA :	42.23 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.084 mg/ml ; 0.000356 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.104 mg/ml ; 0.000443 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0489 mg/ml ; 0.000207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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