5-tert-Butyl-2-hydroxybenzoic Acid

Introduction

CAS No. :	16094-31-8	MDL No. :	MFCD00156971
Formula :	C11H14O3	Boiling Point :	-
Linear Structure Formula :	C7H3O2O(CH3)3CHH	InChI Key :	XAICWTLLSRXZPB-UHFFFAOYSA-N
M.W :	194.23	Pubchem ID :	85281
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.69
TPSA :	57.53 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) :	-4.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0304 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (Ali) :	-5.0
Solubility :	0.00193 mg/ml ; 0.00000992 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.756 mg/ml ; 0.00389 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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