3-(Methoxycarbonyl)-4-methylbenzoic acid

Introduction

CAS No. :	167300-06-3	MDL No. :	MFCD03265441
Formula :	C10H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FLYZXCACBSFFHE-UHFFFAOYSA-N
M.W :	194.18	Pubchem ID :	22069802
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.65
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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.488 mg/ml ; 0.00251 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.109 mg/ml ; 0.000559 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	1.12 mg/ml ; 0.00578 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine