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CAS 128-64-3 Isoviolanthrone molecular structure lightbox
CAS RN: 128-64-3

Isoviolanthrone

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  • Product code: ICTI0222
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128-64-3 / nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),21,23,25,28,33-hexadecaene-12,27-dione

Standard CAS: 128-64-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128-64-3
Multi CAS
No
Molecular Formula
C34H16O2
Molecular Weight
456.500000
Exact Mass
456.115030
SMILES
C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C6=CC=C7C8=C(C=CC5=C68)C9=CC=CC=C9C7=O)C2=O
InChI
InChI=1S/C34H16O2/c35-33-25-7-3-1-5-17(25)19-9-11-21-24-14-16-28-32-20(18-6-2-4-8-26(18)34(28)36)10-12-22(30(24)32)23-13-15-27(33)31(19)29(21)23/h1-16H
InChIKey
BSIHWSXXPBAGTC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
32
H-bond acceptors
2
Molar refractivity
145.39
TPSA
34.14

LogP / Solubility

WLOGP
8.16
MLOGP
7.21
XLogP3
8
Consensus LogP
7.79
Log S (ESOL)
-8.47
Class (ESOL)
Insoluble
Log S (Ali)
-9.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.4
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)
0.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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