CAS RN: 518-94-5

CYCLEANINE

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  • Product code: starshine_CAS518-94-5
  • Purity/Analytical Methods: >99.0%
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518-94-5 / (11R,26R)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene

Standard CAS: 518-94-5 Multi CAS: Yes

Basic Information

CAS
518-94-5
Multi CAS
Yes
Molecular Formula
C38H42N2O6
Molecular Weight
622.700000
Exact Mass
622.304287
InChI
InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3/t29-,30-/m1/s1
InChIKey
ANOXEUSGZWSCQL-LOYHVIPDSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
24
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
177.68
TPSA
61.86

LogP / Solubility

WLOGP
7.16
MLOGP
6.35
XLogP3
6.7
Consensus LogP
6.74
Log S (ESOL)
-8.34
Class (ESOL)
Insoluble
Log S (Ali)
-9.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.13
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.43

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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