536760-29-9|3-Chloro-1-(4-nitrophenyl)-5,6-dihydropyridin-2(1H)-one

Introduction

CAS No. :	536760-29-9	MDL No. :	MFCD18207128
Formula :	C11H9ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOUAPYNOGMHPFD-UHFFFAOYSA-N
M.W :	252.65	Pubchem ID :	11687473
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.23
TPSA :	66.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.193 mg/ml ; 0.000764 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0721 mg/ml ; 0.000285 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.436 mg/ml ; 0.00173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.63

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

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