7,8-Dihydroxy-2-phenyl-4H-chromen-4-one

Introduction

CAS No. :	38183-03-8	MDL No. :	MFCD00006836
Formula :	C15H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COCYGNDCWFKTMF-UHFFFAOYSA-N
M.W :	254.24	Pubchem ID :	1880
Synonyms :	7,8-DHF	Chemical Name :	7,8-Dihydroxy-2-phenyl-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.97
TPSA :	70.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0239 mg/ml ; 0.0000939 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.42
Solubility :	0.00971 mg/ml ; 0.0000382 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.98
Solubility :	0.00264 mg/ml ; 0.0000104 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.02

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

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