6-(4-Chlorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

Introduction

CAS No. :	23148-51-8	MDL No. :	MFCD00202790
Formula :	C12H7ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JZMASTOHXMIBJG-UHFFFAOYSA-N
M.W :	230.65	Pubchem ID :	2741320
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.22
TPSA :	56.65 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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	3.72
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.124 mg/ml ; 0.000536 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.135 mg/ml ; 0.000587 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.16
Solubility :	0.0016 mg/ml ; 0.00000693 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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

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