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CAS 1554074-92-8 5-Cyclopentyl-1H-pyrrole-2-carboxylic acid molecular structure lightbox
CAS RN: 1554074-92-8

5-Cyclopentyl-1H-pyrrole-2-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250501 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINC901412
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1554074-92-8 / 5-cyclopentyl-1H-pyrrole-2-carboxylic acid

Standard CAS: 1554074-92-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1554074-92-8
Multi CAS
No
Molecular Formula
C10H13NO2
Molecular Weight
179.220000
Exact Mass
179.094629
SMILES
C1CCC(C1)C2=CC=C(N2)C(=O)O
InChI
InChI=1S/C10H13NO2/c12-10(13)9-6-5-8(11-9)7-3-1-2-4-7/h5-7,11H,1-4H2,(H,12,13)
InChIKey
UDQOXTJXKBEOBH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
48.96
TPSA
53.09

LogP / Solubility

WLOGP
2.37
MLOGP
2.08
XLogP3
2.2
Consensus LogP
2.22
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly soluble

ADME

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)
-2.13

Drug-likeness / Medicinal Chemistry

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

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