4',7-Dimethoxyisoflavone

Introduction

CAS No. :	1157-39-7	MDL No. :	MFCD00075889
Formula :	C17H14O4	Boiling Point :	-
Linear Structure Formula :	(CH3)2C15H8O4	InChI Key :	LPNBCGIVZXHHHO-UHFFFAOYSA-N
M.W :	282.29	Pubchem ID :	136419
Synonyms :	Dimethoxydaidzein

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.9
TPSA :	48.67 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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0338 mg/ml ; 0.00012 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0436 mg/ml ; 0.000155 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.38
Solubility :	0.000118 mg/ml ; 0.000000417 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

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

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