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CAS 191-48-0 DECACYCLENE molecular structure lightbox
CAS RN: 191-48-0

DECACYCLENE

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  • Product code: starshine_CAS191-48-0
  • Purity/Analytical Methods: >99.0%
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191-48-0 / decacyclo[24.7.1.14,8.115,19.02,25.03,13.014,24.030,34.012,36.023,35]hexatriaconta-1(33),2,4,6,8(36),9,11,13,15,17,19(35),20,22,24,26,28,30(34),31-octadecaene

Standard CAS: 191-48-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
191-48-0
Multi CAS
No
Molecular Formula
C36H18
Molecular Weight
450.500000
Exact Mass
450.140851
SMILES
C1=CC2=C3C(=C1)C4=C5C6=CC=CC7=C6C(=CC=C7)C5=C8C9=CC=CC1=C9C(=CC=C1)C8=C4C3=CC=C2
InChI
InChI=1S/C36H18/c1-7-19-8-2-14-23-28(19)22(13-1)31-32(23)34-26-17-5-11-21-12-6-18-27(30(21)26)36(34)35-25-16-4-10-20-9-3-15-24(29(20)25)33(31)35/h1-18H
InChIKey
CUIWZLHUNCCYBL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
36
Molar refractivity
157.55
TPSA
0.0000

LogP / Solubility

WLOGP
10.38
MLOGP
9.16
XLogP3
9.7
Consensus LogP
9.75
Log S (ESOL)
-9.91
Class (ESOL)
Insoluble
Log S (Ali)
-10.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5

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