(S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

Introduction

CAS No. :	480-41-1	MDL No. :	MFCD00870553
Formula :	C15H12O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FTVWIRXFELQLPI-ZDUSSCGKSA-N
M.W :	272.25	Pubchem ID :	439246
Synonyms :	NSC 34875;S-Dihydrogenistein;Salipurol;NSC 11855	Chemical Name :	(S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	71.57
TPSA :	86.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	0.71
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0874 mg/ml ; 0.000321 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.0277 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.104 mg/ml ; 0.000382 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.01

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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