CAS RN: 20501-56-8
talatisamine
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS20501-56-8
- Purity/Analytical Methods: >99.0%
20501-56-8 / (1S,2R,3R,4S,5S,6S,8S,9S,13S,16S,17R)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
Basic Information
CAS
20501-56-8
Multi CAS
No
Molecular Formula
C24H39NO5
Molecular Weight
421.600000
Exact Mass
421.282823
SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)COC
InChI
InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23+,24-/m1/s1
InChIKey
BDCURAWBZJMFIK-FLDLCTCNSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
110.86
TPSA
71.39
LogP / Solubility
WLOGP
1.53
MLOGP
1.37
XLogP3
0.9
Consensus LogP
1.27
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
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