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CAS 118985-24-3 Withaphysalin E molecular structure lightbox
CAS RN: 118985-24-3

Withaphysalin E

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251009 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS118985-24-3
  • Purity/Analytical Methods: >99.0%
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118985-24-3 / (1R,2R,5S,6R,9S,12S,13R,19R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2,19-dihydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,17-diene-8,14-dione

Withaphysalin E | orb1681408 | HY-N12690

Standard CAS: 118985-24-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118985-24-3
Multi CAS
No
Molecular Formula
C28H34O7
Molecular Weight
482.600000
Exact Mass
482.230453
SMILES
CC1=C(C(=O)O[C@H](C1)[C@]2([C@H]3CC[C@@]4([C@@]3(CC[C@H]5[C@H]4C[C@H](C6=CC=CC(=O)[C@]56C)O)C(=O)O2)O)C)C
InChI
InChI=1S/C28H34O7/c1-14-12-22(34-23(31)15(14)2)26(4)20-9-11-28(33)18-13-19(29)17-6-5-7-21(30)25(17,3)16(18)8-10-27(20,28)24(32)35-26/h5-7,16,18-20,22,29,33H,8-13H2,1-4H3/t16-,18+,19+,20+,22+,25+,26+,27+,28+/m0/s1
InChIKey
SLWBVOUPUSEZHZ-MXRDNREFSA-N
Synonyms
Withaphysalin E orb1681408 HY-N12690 AKOS040762557 CS-1015870

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.68
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
2
Molar refractivity
124.65
TPSA
110.13

LogP / Solubility

WLOGP
2.94
MLOGP
2.62
XLogP3
1.9
Consensus LogP
2.49
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble

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)
-3.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9.5

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