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CAS 474-08-8 DEMISSIDINE molecular structure lightbox
CAS RN: 474-08-8

DEMISSIDINE

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Batchno.20250104 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS474-08-8
  • Purity/Analytical Methods: >99.0%
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474-08-8 / (1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-ol

Standard CAS: 474-08-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
474-08-8
Multi CAS
Yes
Molecular Formula
C27H45NO
Molecular Weight
399.700000
Exact Mass
399.350115
InChI
InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
InChIKey
JALVTHFTYRPDMB-HRRTYWNUSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
118.45
TPSA
23.47

LogP / Solubility

WLOGP
5.73
MLOGP
5.07
XLogP3
6.9
Consensus LogP
5.9
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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