CAS RN: 761434-35-9
(9S)- 9-(phenylMethoxy)-Cinchonan-6′-ol
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS761434-35-9
- Purity/Analytical Methods: >99.0%
761434-35-9 / 4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol
Basic Information
CAS
761434-35-9
Multi CAS
Yes
Molecular Formula
C26H28N2O2
Molecular Weight
400.500000
Exact Mass
400.215078
InChI
InChI=1S/C26H28N2O2/c1-2-19-16-28-13-11-20(19)14-25(28)26(30-17-18-6-4-3-5-7-18)22-10-12-27-24-9-8-21(29)15-23(22)24/h2-10,12,15,19-20,25-26,29H,1,11,13-14,16-17H2/t19-,20-,25+,26-/m0/s1
InChIKey
HFSYPELWEAKVJH-GLDZPFRISA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
119.15
TPSA
45.59
LogP / Solubility
WLOGP
5.09
MLOGP
4.51
XLogP3
4.6
Consensus LogP
4.73
Log S (ESOL)
-5.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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