CAS RN: 114542-54-0
Regelidine
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS114542-54-0
- Purity/Analytical Methods: >99.0%
114542-54-0 / [(1S,2S,5S,6S,7S,9R,12R)-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
REGELIDINE | PEA54254
Basic Information
CAS
114542-54-0
Multi CAS
Yes
Molecular Formula
C35H37NO8
Molecular Weight
599.700000
Exact Mass
599.251917
SMILES
C[C@@]1(CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CN=CC=C5)C)OC(=O)C6=CC=CC=C6)O
InChI
InChI=1S/C35H37NO8/c1-32(2)25-20-27(42-30(38)23-14-9-6-10-15-23)34(4)26(41-29(37)22-12-7-5-8-13-22)17-18-33(3,40)35(34,44-32)28(25)43-31(39)24-16-11-19-36-21-24/h5-16,19,21,25-28,40H,17-18,20H2,1-4H3/t25-,26+,27+,28-,33+,34+,35+/m1/s1
InChIKey
MZSHQEJWMYSZEP-IMIUDZSCSA-N
Synonyms
REGELIDINE
PEA54254
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
18
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
1
Molar refractivity
158.7
TPSA
121.25
LogP / Solubility
WLOGP
5.18
MLOGP
4.6
XLogP3
5.2
Consensus LogP
4.99
Log S (ESOL)
-6.73
Class (ESOL)
Insoluble
Log S (Ali)
-8.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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