4-Chloro-1,1-dimethylfuro[3,4-c]pyridin-3(1H)-one

Introduction

CAS No. :	285991-71-1	MDL No. :	MFCD16040003
Formula :	C9H8ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SYUCKMHGOHWLJH-UHFFFAOYSA-N
M.W :	197.62	Pubchem ID :	12163147
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.07
TPSA :	39.19 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.545 mg/ml ; 0.00276 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	1.05 mg/ml ; 0.00533 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.59
Solubility :	0.0509 mg/ml ; 0.000258 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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

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