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CAS 17391-09-2 Isocarapanaubine molecular structure lightbox
CAS RN: 17391-09-2

Isocarapanaubine

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Batchno.20250409 5mg Out of stock Inquiry
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  • Product code: starshine_CAS17391-09-2
  • Purity/Analytical Methods: >99.0%
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17391-09-2 / methyl (1S,4aS,5aS,6S,10aS)-5',6'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate

Standard CAS: 17391-09-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17391-09-2
Multi CAS
No
Molecular Formula
C23H28N2O6
Molecular Weight
428.500000
Exact Mass
428.194737
SMILES
C[C@H]1[C@@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC(=C(C=C5NC4=O)OC)OC
InChI
InChI=1S/C23H28N2O6/c1-12-14-10-25-6-5-23(20(25)7-13(14)15(11-31-12)21(26)30-4)16-8-18(28-2)19(29-3)9-17(16)24-22(23)27/h8-9,11-14,20H,5-7,10H2,1-4H3,(H,24,27)/t12-,13-,14-,20-,23-/m0/s1
InChIKey
QIZNWMMOECVGAP-XRWSZIPKSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
112.07
TPSA
86.33

LogP / Solubility

WLOGP
2.08
MLOGP
1.86
XLogP3
1.6
Consensus LogP
1.85
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

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