6-(5-Bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1,2-dihydropyridine-3-carbonitrile

Introduction

CAS No. :	491871-58-0	MDL No. :	MFCD00276275
Formula :	C18H11BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SVSYJTYGPLVUOZ-UHFFFAOYSA-N
M.W :	367.20	Pubchem ID :	1235170
Synonyms :	SC 204330;Pim-1 Kinase Inhibitor II	Chemical Name :	6-(5-Bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1,2-dihydropyridine-3-carbonitrile

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	92.37
TPSA :	76.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	4.85
Consensus Log Po/w :	3.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.63
Solubility :	0.00861 mg/ml ; 0.0000234 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.57
Solubility :	0.0099 mg/ml ; 0.000027 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.28
Solubility :	0.0000194 mg/ml ; 0.0000000527 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

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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