Methyl 3-acetyl-4-aminobenzoate

Introduction

CAS No. :	111714-47-7	MDL No. :	MFCD11656627
Formula :	C10H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UWOWQJXAUBYDTF-UHFFFAOYSA-N
M.W :	193.20	Pubchem ID :	10856336
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.32
TPSA :	69.39 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	1.95 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-2.39
Solubility :	0.79 mg/ml ; 0.00409 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.679 mg/ml ; 0.00352 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

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:

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