4-(Ethoxycarbonyl)benzoic acid

Introduction

CAS No. :	713-57-5	MDL No. :	MFCD00496597
Formula :	C10H10O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ADFVYWCDAKWKPH-UHFFFAOYSA-N
M.W :	194.18	Pubchem ID :	164720
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.49
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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.771 mg/ml ; 0.00397 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.179 mg/ml ; 0.000923 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	1.08 mg/ml ; 0.00555 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

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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