5-Phenyl-1H-pyrrole-3-carboxylic acid

Introduction

CAS No. :	161958-62-9	MDL No. :	MFCD20640426
Formula :	C11H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WAFBZFQDBQWSHS-UHFFFAOYSA-N
M.W :	187.20	Pubchem ID :	10035363
Synonyms :		Chemical Name :	5-Phenyl-1H-pyrrole-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.19
TPSA :	53.09 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	1.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.422 mg/ml ; 0.00225 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.431 mg/ml ; 0.0023 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0592 mg/ml ; 0.000316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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