4,4'-Dihydroxybenzophenone

Introduction

CAS No. :	611-99-4	MDL No. :	MFCD00002358
Formula :	C13H10O3	Boiling Point :	-
Linear Structure Formula :	OC(C6H4OH)2	InChI Key :	RXNYJUSEXLAVNQ-UHFFFAOYSA-N
M.W :	214.22	Pubchem ID :	69150
Synonyms :

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 :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.108 mg/ml ; 0.000503 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.0575 mg/ml ; 0.000268 mol/l
Class :	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 :	1.28

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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