3-Methyl-[1,1'-biphenyl]-4-ol

Introduction

CAS No. :	30451-49-1	MDL No. :	MFCD18313070
Formula :	C13H12O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWDJZBIPKJNQBZ-UHFFFAOYSA-N
M.W :	184.23	Pubchem ID :	21726786
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.87
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	3.56
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	3.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0297 mg/ml ; 0.000161 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.0394 mg/ml ; 0.000214 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.73
Solubility :	0.00346 mg/ml ; 0.0000188 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.37

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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