3,5-Dimethyl-1H-pyrrole-2-carboxylic acid

Introduction

CAS No. :	4513-93-3	MDL No. :	MFCD02681967
Formula :	C7H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQGVQRPSTODODM-UHFFFAOYSA-N
M.W :	139.15	Pubchem ID :	2776468
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.68
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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	1.96 mg/ml ; 0.0141 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	1.22 mg/ml ; 0.00878 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	2.6 mg/ml ; 0.0187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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