7-Isopropoxy-3-phenyl-4H-chromen-4-one

Introduction

CAS No. :	35212-22-7	MDL No. :	MFCD00221719
Formula :	C18H16O3	Boiling Point :	-
Linear Structure Formula :	(C3H7O)C15H9O2	InChI Key :	SFBODOKJTYAUCM-UHFFFAOYSA-N
M.W :	280.32	Pubchem ID :	3747
Synonyms :	7-Isopropoxyisoflavone;Osteofix;TC 80;Yambolap;FL-113	Chemical Name :	7-Isopropoxy-3-phenyl-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.03
TPSA :	39.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	3.95
Log Po/w (WLOGP) :	4.25
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	4.59
Consensus Log Po/w :	3.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.43
Solubility :	0.0104 mg/ml ; 0.000037 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.48
Solubility :	0.00932 mg/ml ; 0.0000332 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.69
Solubility :	0.0000574 mg/ml ; 0.000000205 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.03

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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