5748-42-5 4'-(tert-Butyl)-[1,1'-biphenyl]-4-carboxylic acid

Introduction

CAS No. :	5748-42-5	MDL No. :	MFCD01631300
Formula :	C17H18O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HZIOPONJCVOCFE-UHFFFAOYSA-N
M.W :	254.32	Pubchem ID :	541479
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.11
TPSA :	37.3 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) :	-3.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	5.48
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	4.16
Log Po/w (SILICOS-IT) :	4.19
Consensus Log Po/w :	4.17

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.14
Solubility :	0.00185 mg/ml ; 0.00000727 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.02
Solubility :	0.000242 mg/ml ; 0.000000953 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.5
Solubility :	0.000799 mg/ml ; 0.00000314 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

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

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