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CAS 135378-08-4 Isojasminin molecular structure lightbox
CAS RN: 135378-08-4

Isojasminin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260116 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS135378-08-4
  • Purity/Analytical Methods: >99.0%
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135378-08-4 / [(2R)-2,3-dihydroxypropyl] (E)-octadec-9-enoate

Standard CAS: 135378-08-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135378-08-4
Multi CAS
No
Molecular Formula
C21H40O4
Molecular Weight
356.500000
Exact Mass
356.292660
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](CO)O
InChI
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+/t20-/m1/s1
InChIKey
RZRNAYUHWVFMIP-SQUSKLHYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.86
Rotatable bonds
18
H-bond acceptors
4
H-bond donors
2
Molar refractivity
103.5
TPSA
66.76

LogP / Solubility

WLOGP
4.92
MLOGP
4.35
XLogP3
6.5
Consensus LogP
5.26
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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