[1,1'-Biphenyl]-3,3'-diyldimethanol

Introduction

CAS No. :	66888-79-7	MDL No. :	MFCD05979265
Formula :	C14H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VEOUUDAQOPKAEX-UHFFFAOYSA-N
M.W :	214.26	Pubchem ID :	1392790
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.13
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	3.25
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) :	-2.65
Solubility :	0.483 mg/ml ; 0.00226 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.21 mg/ml ; 0.00565 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00562 mg/ml ; 0.0000262 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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