4,6-Dichloro-1H-pyrrolo[2,3-b]pyridin-2(3H)-one

Introduction

CAS No. :	1190322-13-4	MDL No. :	MFCD12962661
Formula :	C7H4Cl2N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BVYWJVMTYRWFEK-UHFFFAOYSA-N
M.W :	203.03	Pubchem ID :	71463757
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.55
TPSA :	41.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.658 mg/ml ; 0.00324 mol/l
Class :	Soluble
Log S (Ali) :	-2.11
Solubility :	1.56 mg/ml ; 0.00769 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0358 mg/ml ; 0.000176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

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

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