5-(5-Fluoro-2-methoxyphenyl)-3-methyl-1H-pyrrole-2-carboxylic acid

Introduction

CAS No. :	2106575-50-0	MDL No. :	N/A
Formula :	C13H12FNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OXSGXEJFQRMAII-UHFFFAOYSA-N
M.W :	249.24	Pubchem ID :	135392547
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.15
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.6
TPSA :	62.32 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.119 mg/ml ; 0.000477 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0583 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.0125 mg/ml ; 0.0000504 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

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

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