4-Acetamidobenzoic acid

Introduction

CAS No. :	556-08-1	MDL No. :	MFCD00002534
Formula :	C9H9NO3	Boiling Point :	-
Linear Structure Formula :	HOOCC6H4NHC(O)CH3	InChI Key :	QCXJEYYXVJIFCE-UHFFFAOYSA-N
M.W :	179.17	Pubchem ID :	19266
Synonyms :		Chemical Name :	4-Acetamidobenzoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.71
TPSA :	66.4 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	2.16 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (Ali) :	-2.3
Solubility :	0.888 mg/ml ; 0.00495 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.25 mg/ml ; 0.00697 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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