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CAS 147976-35-0 Isokadsurenin D molecular structure lightbox
CAS RN: 147976-35-0

Isokadsurenin D

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250219 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS147976-35-0
  • Purity/Analytical Methods: >99.0%
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147976-35-0 / (1R,5R,6R,7R)-7-(3,4-dimethoxyphenyl)-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione

Standard CAS: 147976-35-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147976-35-0
Multi CAS
No
Molecular Formula
C21H24O5
Molecular Weight
356.400000
Exact Mass
356.162374
SMILES
C[C@@H]1[C@H]([C@H]2C(=O)C(=C[C@@]1(C2=O)CC=C)OC)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C21H24O5/c1-6-9-21-11-16(26-5)19(22)18(20(21)23)17(12(21)2)13-7-8-14(24-3)15(10-13)25-4/h6-8,10-12,17-18H,1,9H2,2-5H3/t12-,17+,18+,21+/m1/s1
InChIKey
IYEJIWMVJJRSMG-ZUJDROPSSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
97.29
TPSA
61.83

LogP / Solubility

WLOGP
3.3
MLOGP
2.92
XLogP3
3.6
Consensus LogP
3.27
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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