2-(Butoxycarbonyl)benzoic acid

Introduction

CAS No. :	131-70-4	MDL No. :	MFCD00043498
Formula :	C12H14O4	Boiling Point :	-
Linear Structure Formula :	HOOCC6H4COOC4H9	InChI Key :	YZBOVSFWWNVKRJ-UHFFFAOYSA-N
M.W :	222.24	Pubchem ID :	8575
Synonyms :		Chemical Name :	2-(Butoxycarbonyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.1
TPSA :	63.6 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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.256 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.0269 mg/ml ; 0.000121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.19 mg/ml ; 0.000853 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

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

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