Methyl 4-formyl-1-methyl-1H-pyrrole-2-carboxylate

Introduction

CAS No. :	67858-47-3	MDL No. :	MFCD01571196
Formula :	C8H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GXSZDESAIZEFGZ-UHFFFAOYSA-N
M.W :	167.16	Pubchem ID :	2798349
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.36
TPSA :	48.3 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	11.0 mg/ml ; 0.0658 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	21.7 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.19
Solubility :	10.9 mg/ml ; 0.065 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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