Phenyl(2,3,4-trihydroxyphenyl)methanone

Introduction

CAS No. :	1143-72-2	MDL No. :	MFCD00009996
Formula :	C13H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HTQNYBBTZSBWKL-UHFFFAOYSA-N
M.W :	230.22	Pubchem ID :	70837
Synonyms :		Chemical Name :	Phenyl(2,3,4-trihydroxyphenyl)methanone

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	62.39
TPSA :	77.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0859 mg/ml ; 0.000373 mol/l
Class :	Soluble
Log S (Ali) :	-4.1
Solubility :	0.0183 mg/ml ; 0.0000794 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.164 mg/ml ; 0.000714 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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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