4-((3,3-Dimethyloxiran-2-yl)methoxy)-7H-furo[3,2-g]chromen-7-one

Introduction

CAS No. :	737-52-0	MDL No. :	MFCD00600495
Formula :	C16H14O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QTAGQHZOLRFCBU-UHFFFAOYSA-N
M.W :	286.28	Pubchem ID :	160544
Synonyms :		Chemical Name :	4-((3,3-Dimethyloxiran-2-yl)methoxy)-7H-furo[3,2-g]chromen-7-one

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.31
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.99
TPSA :	65.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	3.88
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.148 mg/ml ; 0.000517 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.164 mg/ml ; 0.000572 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.46
Solubility :	0.000981 mg/ml ; 0.00000343 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.73

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

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