Dimethyl 1H-pyrrole-2,3-dicarboxylate

Introduction

CAS No. :	2818-08-8	MDL No. :	MFCD02328549
Formula :	C8H9NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AKJAEUGFSVPHBU-UHFFFAOYSA-N
M.W :	183.16	Pubchem ID :	12808510
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.35
TPSA :	68.39 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	0.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	6.22 mg/ml ; 0.034 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	3.14 mg/ml ; 0.0172 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	3.18 mg/ml ; 0.0173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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

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