Methyl 1H-pyrrole-3-carboxylate

Introduction

CAS No. :	2703-17-5	MDL No. :	MFCD00967074
Formula :	C6H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WLBNVSIQCFHAQB-UHFFFAOYSA-N
M.W :	125.13	Pubchem ID :	12361759
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.07
TPSA :	42.09 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.25
Solubility :	7.07 mg/ml ; 0.0565 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	12.1 mg/ml ; 0.0963 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	2.86 mg/ml ; 0.0229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

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

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