3-(tert-Butyl)benzoic acid

Introduction

CAS No. :	7498-54-6	MDL No. :	MFCD01463861
Formula :	C11H14O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PWEJHEZAHNQSHP-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	139037
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.67
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.06 mg/ml ; 0.000337 mol/l
Class :	Soluble
Log S (Ali) :	-4.15
Solubility :	0.0125 mg/ml ; 0.0000703 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.187 mg/ml ; 0.00105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.29

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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