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CAS 960050-59-3 (8α,9S)-9-aMino-Cinchonan-6′-ol molecular structure lightbox
CAS RN: 960050-59-3

(8α,9S)-9-aMino-Cinchonan-6′-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250514 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS960050-59-3
  • Purity/Analytical Methods: >99.0%
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960050-59-3 / 4-[(S)-amino-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol

Standard CAS: 960050-59-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
960050-59-3
Multi CAS
Yes
Molecular Formula
C19H23N3O
Molecular Weight
309.400000
Exact Mass
309.184112
InChI
InChI=1S/C19H23N3O/c1-2-12-11-22-8-6-13(12)9-18(22)19(20)15-5-7-21-17-4-3-14(23)10-16(15)17/h2-5,7,10,12-13,18-19,23H,1,6,8-9,11,20H2/t12-,13-,18-,19-/m0/s1
InChIKey
BVEMLWTWKOYCIY-OYUDYFSCSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
92.11
TPSA
62.38

LogP / Solubility

WLOGP
2.84
MLOGP
2.51
XLogP3
2.3
Consensus LogP
2.55
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59

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
8

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