CAS RN: 77-59-8
TOMATIDINE
Product Availability
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9 package records8 with current stock2 grade groups
- Product code: starshine_CAS77-59-8
- Purity/Analytical Methods: >99.0%
77-59-8 / (1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
Basic Information
CAS
77-59-8
Multi CAS
Yes
Molecular Formula
C27H45NO2
Molecular Weight
415.700000
Exact Mass
415.345030
InChI
InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKey
XYNPYHXGMWJBLV-VXPJTDKGSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
119.78
TPSA
41.49
LogP / Solubility
WLOGP
5.37
MLOGP
4.75
XLogP3
6.2
Consensus LogP
5.44
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.82
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
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