2-Acetamido-5-bromobenzoic acid

Introduction

CAS No. :	38985-79-4	MDL No. :	MFCD00040904
Formula :	C9H8BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QVABAFHRLMDDLM-UHFFFAOYSA-N
M.W :	258.07	Pubchem ID :	520935
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	55.41
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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.171 mg/ml ; 0.000663 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.063 mg/ml ; 0.000244 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.249 mg/ml ; 0.000966 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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