7-Hydroxy-2-oxo-2H-chromene-3-carbonitrile

Introduction

CAS No. :	19088-73-4	MDL No. :	MFCD00037480
Formula :	C10H5NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IJQYTHQDUDCJEQ-UHFFFAOYSA-N
M.W :	187.15	Pubchem ID :	5393173
Synonyms :		Chemical Name :	7-Hydroxy-2-oxo-2H-chromene-3-carbonitrile

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.22
TPSA :	74.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.647 mg/ml ; 0.00346 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.423 mg/ml ; 0.00226 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.141 mg/ml ; 0.000752 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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