3-Amino-5-bromobenzoic acid

Introduction

CAS No. :	42237-85-4	MDL No. :	MFCD00227745
Formula :	C7H6BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RQSXRGSPGHZKFT-UHFFFAOYSA-N
M.W :	216.03	Pubchem ID :	11569604
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.51
TPSA :	63.32 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.664 mg/ml ; 0.00307 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.652 mg/ml ; 0.00302 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	1.16 mg/ml ; 0.00536 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	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