(4-Hydroxyphenyl)(2,3,4-trihydroxyphenyl)methanone

Introduction

CAS No. :	31127-54-5	MDL No. :	MFCD00083097
Formula :	C13H10O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZRDYULMDEGRWRC-UHFFFAOYSA-N
M.W :	246.22	Pubchem ID :	919792
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	64.41
TPSA :	97.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.144 mg/ml ; 0.000584 mol/l
Class :	Soluble
Log S (Ali) :	-4.09
Solubility :	0.0201 mg/ml ; 0.0000815 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.664 mg/ml ; 0.0027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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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