4-(tert-Butyl)benzoic acid

Introduction

CAS No. :	98-73-7	MDL No. :	MFCD00002563
Formula :	C11H14O2	Boiling Point :	No data available
Linear Structure Formula :	(C4H9)C6H4(COOH)	InChI Key :	KDVYCTOWXSLNNI-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	7403
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) :	-4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.85
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0469 mg/ml ; 0.000263 mol/l
Class :	Soluble
Log S (Ali) :	-4.33
Solubility :	0.00834 mg/ml ; 0.0000468 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 :	1.06

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P312	UN#:	2811
Hazard Statements:	H302+H332-H311	Packing Group:	Ⅲ
GHS Pictogram:

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