Methyl 4-acetamido-2-hydroxybenzoate

Introduction

CAS No. :	4093-28-1	MDL No. :	MFCD00458326
Formula :	C10H11NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LCXHOHRQXZMSQN-UHFFFAOYSA-N
M.W :	209.20	Pubchem ID :	77719
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.06
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	1.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.838 mg/ml ; 0.004 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.144 mg/ml ; 0.000687 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	1.07 mg/ml ; 0.00509 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

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

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