15764-52-0 2,2'-Oxydiphenol

Introduction

CAS No. :	15764-52-0	MDL No. :	MFCD00142736
Formula :	C12H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXHYVVAUHMGCEX-UHFFFAOYSA-N
M.W :	202.21	Pubchem ID :	565162
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	57.0
TPSA :	49.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.106 mg/ml ; 0.000525 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.0738 mg/ml ; 0.000365 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0625 mg/ml ; 0.000309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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