4-(tert-Butyl)-2-ethoxybenzoic acid

Introduction

CAS No. :	796875-53-1	MDL No. :	MFCD07366640
Formula :	C13H18O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UZRSFWUQUGFVBS-UHFFFAOYSA-N
M.W :	222.28	Pubchem ID :	25417858
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.97
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.0862 mg/ml ; 0.000388 mol/l
Class :	Soluble
Log S (Ali) :	-4.12
Solubility :	0.0169 mg/ml ; 0.0000761 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.067 mg/ml ; 0.000301 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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

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