(2,4-Dihydroxyphenyl)(phenyl)methanone

Introduction

CAS No. :	131-56-6	MDL No. :	MFCD00002277
Formula :	C13H10O3	Boiling Point :	-
Linear Structure Formula :	C6H5C(O)C6H3(OH)2	InChI Key :	ZXDDPOHVAMWLBH-UHFFFAOYSA-N
M.W :	214.22	Pubchem ID :	8572
Synonyms :		Chemical Name :	(2,4-Dihydroxyphenyl)(phenyl)methanone

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.36
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0363 mg/ml ; 0.000169 mol/l
Class :	Soluble
Log S (Ali) :	-4.35
Solubility :	0.00957 mg/ml ; 0.0000447 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0408 mg/ml ; 0.000191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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