2-oxo-2,3-Dihydro-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile

Introduction

CAS No. :	1190317-09-9	MDL No. :	MFCD12962954
Formula :	C8H5N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IIXUXTXVHOVQCP-UHFFFAOYSA-N
M.W :	159.14	Pubchem ID :	74892433
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.24
TPSA :	65.78 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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	0.09
Log Po/w (WLOGP) :	-0.12
Log Po/w (MLOGP) :	-0.68
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	0.33

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 :	8.88 mg/ml ; 0.0558 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	15.0 mg/ml ; 0.0942 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.409 mg/ml ; 0.00257 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:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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