4,4'-Methylenediphenol

Introduction

CAS No. :	620-92-8	MDL No. :	MFCD00002385
Formula :	C13H12O2	Boiling Point :	-
Linear Structure Formula :	HOC6H4CH2C6H4OH	InChI Key :	PXKLMJQFEQBVLD-UHFFFAOYSA-N
M.W :	200.23	Pubchem ID :	12111
Synonyms :		Chemical Name :	4,4'-Methylenediphenol

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.94
TPSA :	40.46 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) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.0845 mg/ml ; 0.000422 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.076 mg/ml ; 0.00038 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0134 mg/ml ; 0.000067 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P312-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H303-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine