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CAS 1041421-77-5 3-(pyridin-3-yl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid molecular structure lightbox
CAS RN: 1041421-77-5

3-(pyridin-3-yl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250702 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1041421-77-5
  • Purity/Analytical Methods: >99.0%
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1041421-77-5 / 3-pyridin-3-yl-4H-furo[3,2-b]pyrrole-5-carboxylic acid

3-(pyridin-3-yl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid | CHEMBL493624 | BDBM50260809

Standard CAS: 1041421-77-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1041421-77-5
Multi CAS
No
Molecular Formula
C12H8N2O3
Molecular Weight
228.200000
Exact Mass
228.053492
SMILES
C1=CC(=CN=C1)C2=COC3=C2NC(=C3)C(=O)O
InChI
InChI=1S/C12H8N2O3/c15-12(16)9-4-10-11(14-9)8(6-17-10)7-2-1-3-13-5-7/h1-6,14H,(H,15,16)
InChIKey
BEQMEFJYIFFXFO-UHFFFAOYSA-N
Synonyms
3-(pyridin-3-yl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid CHEMBL493624 BDBM50260809 EBC-609504 DB-228403

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.76
TPSA
79.12

LogP / Solubility

WLOGP
2.52
MLOGP
2.22
XLogP3
1.6
Consensus LogP
2.11
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

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

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