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CAS 33658-48-9 2-Methylpimelic acid dimethyl ester molecular structure lightbox
CAS RN: 33658-48-9

2-Methylpimelic acid dimethyl ester

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251024 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS33658-48-9
  • Purity/Analytical Methods: >99.0%
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33658-48-9 / dimethyl 2-methylheptanedioate

Standard CAS: 33658-48-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
33658-48-9
Multi CAS
No
Molecular Formula
C10H18O4
Molecular Weight
202.250000
Exact Mass
202.120509
InChI
InChI=1S/C10H18O4/c1-8(10(12)14-3)6-4-5-7-9(11)13-2/h8H,4-7H2,1-3H3
InChIKey
KNHPIDSTNJTCOI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.8
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
51.66
TPSA
52.6

LogP / Solubility

WLOGP
1.53
MLOGP
1.35
XLogP3
1.7
Consensus LogP
1.53
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately 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)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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