2',3',4'-Trihydroxyflavone

Introduction

CAS No. :	144707-18-6	MDL No. :	MFCD27995567
Formula :	C15H10O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JJAXTFSPCLZPIW-UHFFFAOYSA-N
M.W :	270.24	Pubchem ID :	22507438
Synonyms :		Chemical Name :	2',3',4'-Trihydroxyflavone

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	73.99
TPSA :	90.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0663 mg/ml ; 0.000245 mol/l
Class :	Soluble
Log S (Ali) :	-4.04
Solubility :	0.0244 mg/ml ; 0.0000904 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.0107 mg/ml ; 0.0000394 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

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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