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CAS 220875-85-4 1-BENZYLCYCLOPENTANECARBOXYLIC ACID molecular structure lightbox
CAS RN: 220875-85-4

1-BENZYLCYCLOPENTANECARBOXYLIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260409 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS220875-85-4
  • Purity/Analytical Methods: >99.0%
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220875-85-4 / 1-benzylcyclopentane-1-carboxylic acid

Standard CAS: 220875-85-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220875-85-4
Multi CAS
No
Molecular Formula
C13H16O2
Molecular Weight
204.260000
Exact Mass
204.115030
SMILES
C1CCC(C1)(CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H16O2/c14-12(15)13(8-4-5-9-13)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,15)
InChIKey
PJWROSNRJZXGHJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.68
TPSA
37.3

LogP / Solubility

WLOGP
2.87
MLOGP
2.53
XLogP3
3.1
Consensus LogP
2.83
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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)
-1.93

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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