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CAS 761434-36-0 (9S)-9-(9-phenanthrenyloxy)-Cinchonan-6′-ol molecular structure lightbox
CAS RN: 761434-36-0

(9S)-9-(9-phenanthrenyloxy)-Cinchonan-6′-ol

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250501 50mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS761434-36-0
  • Purity/Analytical Methods: >99.0%
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761434-36-0 / 4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol

Standard CAS: 761434-36-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
761434-36-0
Multi CAS
Yes
Molecular Formula
C33H30N2O2
Molecular Weight
486.600000
Exact Mass
486.230728
InChI
InChI=1S/C33H30N2O2/c1-2-21-20-35-16-14-22(21)17-31(35)33(28-13-15-34-30-12-11-24(36)19-29(28)30)37-32-18-23-7-3-4-8-25(23)26-9-5-6-10-27(26)32/h2-13,15,18-19,21-22,31,33,36H,1,14,16-17,20H2/t21-,22-,31+,33-/m0/s1
InChIKey
LXTIDZQXGAZSHW-KVTWGYCGSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
24
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
150
TPSA
45.59

LogP / Solubility

WLOGP
7.26
MLOGP
6.43
XLogP3
7.4
Consensus LogP
7.03
Log S (ESOL)
-7.58
Class (ESOL)
Insoluble
Log S (Ali)
-8.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.45
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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