4-Methyl-2-oxo-2H-chromene-3-carbonitrile

Introduction

CAS No. :	24526-69-0	MDL No. :	MFCD00486386
Formula :	C11H7NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FFBLBFMTKGSSPY-UHFFFAOYSA-N
M.W :	185.18	Pubchem ID :	231146
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.16
TPSA :	54.0 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.445 mg/ml ; 0.0024 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.584 mg/ml ; 0.00315 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0152 mg/ml ; 0.0000822 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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