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CAS 1060795-03-0 2-(5-BROMO-1H-PYRROLO[2,3-B]PYRIDIN-3-YL)ACETIC ACID molecular structure lightbox
CAS RN: 1060795-03-0

2-(5-BROMO-1H-PYRROLO[2,3-B]PYRIDIN-3-YL)ACETIC ACID

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  • Product code: starshine_CAS1060795-03-0
  • Purity/Analytical Methods: >99.0%
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1060795-03-0 / 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid

2-(5-BROMO-1H-PYRROLO[2,3-B]PYRIDIN-3-YL)ACETIC ACID | MFCD11100764 | 2-{5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl}acetic acid

Standard CAS: 1060795-03-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1060795-03-0
Multi CAS
No
Molecular Formula
C9H7BrN2O2
Molecular Weight
255.070000
Exact Mass
253.969090
SMILES
C1=C(C=NC2=C1C(=CN2)CC(=O)O)Br
InChI
InChI=1S/C9H7BrN2O2/c10-6-2-7-5(1-8(13)14)3-11-9(7)12-4-6/h2-4H,1H2,(H,11,12)(H,13,14)
InChIKey
YFHPUFLHVMUSKN-UHFFFAOYSA-N
Synonyms
2-(5-BROMO-1H-PYRROLO[2,3-B]PYRIDIN-3-YL)ACETIC ACID MFCD11100764 2-{5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl}acetic acid SCHEMBL25303627 AKOS015966367

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.13
TPSA
65.98

LogP / Solubility

WLOGP
1.95
MLOGP
1.72
XLogP3
1.5
Consensus LogP
1.72
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly soluble

ADME

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)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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