Ethyl 3-hydroxy-2H-chromene-4-carboxylate

Introduction

CAS No. :	80379-31-3	MDL No. :	MFCD29044869
Formula :	C12H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DDXHXXBEFRUFHF-UHFFFAOYSA-N
M.W :	220.22	Pubchem ID :	54689153
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.19
TPSA :	55.76 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.535 mg/ml ; 0.00243 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.27 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.31 mg/ml ; 0.00141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

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

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