3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid

Introduction

CAS No. :	5434-29-7	MDL No. :	MFCD00826671
Formula :	C8H9NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LGAFIBCWNKPENX-UHFFFAOYSA-N
M.W :	183.16	Pubchem ID :	225903
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	44.64
TPSA :	90.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.72
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	3.92 mg/ml ; 0.0214 mol/l
Class :	Very soluble
Log S (Ali) :	-2.34
Solubility :	0.834 mg/ml ; 0.00455 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	13.6 mg/ml ; 0.0741 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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

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