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CAS 127179-70-8 4-O-DeMethylkadsurenin D molecular structure lightbox
CAS RN: 127179-70-8

4-O-DeMethylkadsurenin D

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250305 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS127179-70-8
  • Purity/Analytical Methods: >99.0%
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127179-70-8 / (1S,5S,6R,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione

Standard CAS: 127179-70-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127179-70-8
Multi CAS
No
Molecular Formula
C20H22O5
Molecular Weight
342.400000
Exact Mass
342.146724
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)O)OC
InChI
InChI=1S/C20H22O5/c1-5-8-20-10-15(25-4)18(22)17(19(20)23)16(11(20)2)12-6-7-13(21)14(9-12)24-3/h5-7,9-11,16-17,21H,1,8H2,2-4H3/t11-,16+,17-,20-/m1/s1
InChIKey
WDPDGHCWVZXPFP-GLRCHQFTSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
92.41
TPSA
72.83

LogP / Solubility

WLOGP
2.99
MLOGP
2.65
XLogP3
3.3
Consensus LogP
2.98
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
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
No
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6.5

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