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CAS 97643-35-1 5(S),6(R),15(S)-TRIHETE METHYL ESTER molecular structure lightbox
CAS RN: 97643-35-1

5(S),6(R),15(S)-TRIHETE METHYL ESTER

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260519 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS97643-35-1
  • Purity/Analytical Methods: >99.0%
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97643-35-1 / methyl (5S,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

Standard CAS: 97643-35-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
97643-35-1
Multi CAS
Yes
Molecular Formula
C21H34O5
Molecular Weight
366.500000
Exact Mass
366.240624
InChI
InChI=1S/C21H34O5/c1-3-4-9-13-18(22)14-10-7-5-6-8-11-15-19(23)20(24)16-12-17-21(25)26-2/h5-8,10-11,14-15,18-20,22-24H,3-4,9,12-13,16-17H2,1-2H3/b7-5-,8-6+,14-10+,15-11+/t18-,19+,20-/m0/s1
InChIKey
UBPCKDCSZPRQJP-QDCMSWGPSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.57
Rotatable bonds
14
H-bond acceptors
5
H-bond donors
3
Molar refractivity
104.59
TPSA
86.99

LogP / Solubility

WLOGP
3.22
MLOGP
2.85
XLogP3
3.4
Consensus LogP
3.16
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.39
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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