5-(3,4-Difluorophenyl)-3-methyl-1H-pyrrole-2-carboxylic acid

Introduction

CAS No. :	2111067-88-8	MDL No. :	N/A
Formula :	C12H9F2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MUTNRANMULZGJX-UHFFFAOYSA-N
M.W :	237.20	Pubchem ID :	134830415
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.07
TPSA :	53.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	3.81
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	2.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.0899 mg/ml ; 0.000379 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.0636 mg/ml ; 0.000268 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.45
Solubility :	0.0084 mg/ml ; 0.0000354 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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