1190311-14-8 Methyl 2-oxo-2,3-dihydro-1H-pyrrolo[3,2-b]pyridine-5-carboxylate

Introduction

CAS No. :	1190311-14-8	MDL No. :	MFCD12963011
Formula :	C9H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QBNGFGHVDXKDNN-UHFFFAOYSA-N
M.W :	192.17	Pubchem ID :	74890491
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.81
TPSA :	68.29 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) :	-7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	-0.08
Log Po/w (WLOGP) :	-0.21
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	13.1 mg/ml ; 0.0682 mol/l
Class :	Very soluble
Log S (Ali) :	-0.9
Solubility :	24.1 mg/ml ; 0.125 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.487 mg/ml ; 0.00254 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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

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