CAS RN: 189322-69-8
3′-Methoxyrocaglamide
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS189322-69-8
- Purity/Analytical Methods: >99.0%
189322-69-8 / (1R,2R,3S,3aR,8bS)-3a-(3,4-dimethoxyphenyl)-1,8b-dihydroxy-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
Basic Information
CAS
189322-69-8
Multi CAS
No
Molecular Formula
C30H33NO8
Molecular Weight
535.600000
Exact Mass
535.220617
SMILES
CN(C)C(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC(=C(C=C4)OC)OC)C5=CC=CC=C5
InChI
InChI=1S/C30H33NO8/c1-31(2)28(33)24-25(17-10-8-7-9-11-17)30(18-12-13-20(36-4)21(14-18)37-5)29(34,27(24)32)26-22(38-6)15-19(35-3)16-23(26)39-30/h7-16,24-25,27,32,34H,1-6H3/t24-,25-,27-,29+,30+/m1/s1
InChIKey
SKYJJPBOOAAPMV-KKPOPCGDSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
18
Fraction Csp3
0.37
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
2
Molar refractivity
142.67
TPSA
106.92
LogP / Solubility
WLOGP
3.06
MLOGP
2.73
XLogP3
2.8
Consensus LogP
2.86
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.52
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5
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