Ethyl 4-acetamidobenzoate

Introduction

CAS No. :	5338-44-3	MDL No. :	MFCD00157645
Formula :	C11H13NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NHLOBHNRBWKNIO-UHFFFAOYSA-N
M.W :	207.23	Pubchem ID :	220420
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.84
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	3.26 mg/ml ; 0.0158 mol/l
Class :	Very soluble
Log S (Ali) :	-1.89
Solubility :	2.69 mg/ml ; 0.013 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.111 mg/ml ; 0.000535 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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