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CAS 128-58-5 Vat Green 1 molecular structure lightbox
CAS RN: 128-58-5

Vat Green 1

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Batchno.20250927 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS128-58-5
  • Purity/Analytical Methods: >99.0%
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128-58-5 / 30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione

Standard CAS: 128-58-5 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
128-58-5
Multi CAS
No
Molecular Formula
C36H20O4
Molecular Weight
516.500000
Exact Mass
516.136159
SMILES
COC1=C2C3=C(C=CC4=C3C(=C1)C5=CC=CC=C5C4=O)C6=C7C2=C(C=C8C7=C(C=C6)C(=O)C9=CC=CC=C98)OC
InChI
InChI=1S/C36H20O4/c1-39-27-15-25-17-7-3-5-9-21(17)35(37)23-13-11-19-20-12-14-24-30-26(18-8-4-6-10-22(18)36(24)38)16-28(40-2)34(32(20)30)33(27)31(19)29(23)25/h3-16H,1-2H3
InChIKey
JXUKQCUPTNLTCS-UHFFFAOYSA-N

Physical Properties

Physical Description
Dry Powder Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
32
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
158.49
TPSA
52.6

LogP / Solubility

WLOGP
8.18
MLOGP
7.23
XLogP3
8
Consensus LogP
7.8
Log S (ESOL)
-8.65
Class (ESOL)
Insoluble
Log S (Ali)
-9.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.04
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)
-0.07

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (59.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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