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CAS 464-85-7 8a-(5-vinyl-1-azabicyclo[2.2.2]oct-2-yl)-2,3,8,8a-tetrahydro-3aH-furo[2,3-b]indol-3a-ol molecular structure lightbox
CAS RN: 464-85-7

8a-(5-vinyl-1-azabicyclo[2.2.2]oct-2-yl)-2,3,8,8a-tetrahydro-3aH-furo[2,3-b]indol-3a-ol

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Batchno.20251210 5mg Out of stock Inquiry
  • Product code: starshine_CAS464-85-7
  • Purity/Analytical Methods: >99.0%
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464-85-7 / (3aS,8bR)-3a-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol

Standard CAS: 464-85-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
464-85-7
Multi CAS
Yes
Molecular Formula
C19H24N2O2
Molecular Weight
312.400000
Exact Mass
312.183778
InChI
InChI=1S/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19-18(22,8-10-23-19)15-5-3-4-6-16(15)20-19/h2-6,13-14,17,20,22H,1,7-12H2/t13-,14-,17-,18+,19-/m0/s1
InChIKey
ALNKTVLUDWIWIH-HLQCWHFUSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
89.03
TPSA
44.73

LogP / Solubility

WLOGP
2.31
MLOGP
2.05
XLogP3
2.1
Consensus LogP
2.15
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98

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
9

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