3,3',5,5'-Tetramethylbiphenyl-4,4'-diol

Introduction

CAS No. :	2417-04-1	MDL No. :	MFCD00094737
Formula :	C16H18O2	Boiling Point :	-
Linear Structure Formula :	(HOC6H2(CH3)2)2	InChI Key :	YGYPMFPGZQPETF-UHFFFAOYSA-N
M.W :	242.31	Pubchem ID :	75490
Synonyms :		Chemical Name :	3,3',5,5'-Tetramethylbiphenyl-4,4'-diol

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.79
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	4.37
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	4.5
Consensus Log Po/w :	3.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.00727 mg/ml ; 0.00003 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.94
Solubility :	0.00281 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.32
Solubility :	0.00116 mg/ml ; 0.00000479 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.71

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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