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CAS 2383018-88-8 INDEX NAME NOT YET ASSIGNED molecular structure lightbox
CAS RN: 2383018-88-8

INDEX NAME NOT YET ASSIGNED

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  • Product code: starshine_CAS2383018-88-8
  • Purity/Analytical Methods: >99.0%
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2383018-88-8 / 6,15-diethynyl-9,9,18,18-tetrahexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

Standard CAS: 2383018-88-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2383018-88-8
Multi CAS
No
Molecular Formula
C44H58S2
Molecular Weight
651.100000
Exact Mass
650.397994
SMILES
CCCCCCC1(C2=CC3=C(C=C2C4=C1C=C(S4)C#C)C(C5=C3SC(=C5)C#C)(CCCCCC)CCCCCC)CCCCCC
InChI
InChI=1S/C44H58S2/c1-7-13-17-21-25-43(26-22-18-14-8-2)37-31-36-38(32-35(37)41-39(43)29-33(11-5)45-41)44(27-23-19-15-9-3,28-24-20-16-10-4)40-30-34(12-6)46-42(36)40/h5-6,29-32H,7-10,13-28H2,1-4H3
InChIKey
AHUGMZZRLLQDQD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
16
Fraction Csp3
0.59
Rotatable bonds
20
H-bond acceptors
2
Molar refractivity
205.53
TPSA
56.5000

LogP / Solubility

WLOGP
14.19
MLOGP
12.54
XLogP3
17.8
Consensus LogP
14.84
Log S (ESOL)
-11.75
Class (ESOL)
Insoluble
Log S (Ali)
-15.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.07
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.38

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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