2-Acetylbenzoic acid

Introduction

CAS No. :	577-56-0	MDL No. :	MFCD00002475
Formula :	C9H8O3	Boiling Point :	-
Linear Structure Formula :	(CH3CO)C6H4COOH	InChI Key :	QDAWXRKTSATEOP-UHFFFAOYSA-N
M.W :	164.16	Pubchem ID :	68474
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.6
TPSA :	54.37 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	4.07 mg/ml ; 0.0248 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	4.81 mg/ml ; 0.0293 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.31 mg/ml ; 0.00798 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.09

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:

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