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CAS 2475-33-4 Vat Brown 1 molecular structure lightbox
CAS RN: 2475-33-4

Vat Brown 1

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250108 25g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2475-33-4
  • Purity/Analytical Methods: >99.0%
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2475-33-4 / 17,30-diazaundecacyclo[27.15.0.02,18.03,16.06,15.08,13.019,28.021,26.031,44.032,41.034,39]tetratetraconta-1,3(16),4,6(15),8,10,12,18,21,23,25,28,31(44),32(41),34,36,38,42-octadecaene-7,14,20,27,33,40-hexone

Standard CAS: 2475-33-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2475-33-4
Multi CAS
No
Molecular Formula
C42H18N2O6
Molecular Weight
646.600000
Exact Mass
646.116486
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)C5=C6C7=C(C8=C(C=C7)C(=O)C9=CC=CC=C9C8=O)NC6=C1C(=C5N4)C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C42H18N2O6/c45-37-17-7-1-3-9-19(17)39(47)29-25(37)15-13-23-27-28-24-14-16-26-30(40(48)20-10-4-2-8-18(20)38(26)46)34(24)44-36(28)32-31(35(27)43-33(23)29)41(49)21-11-5-6-12-22(21)42(32)50/h1-16,43-44H
InChIKey
DCYIADGZPJOOFN-UHFFFAOYSA-N

Physical Properties

Melting Point
greater than 572 °F (NTP, 1992)
Physical Description
Vat brown 1 is a fine, dark brown to black crystalline powder with a slight odor. (NTP, 1992)
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
44
H-bond acceptors
6
H-bond donors
2
Molar refractivity
201.38
TPSA
134

LogP / Solubility

WLOGP
6.35
MLOGP
5.64
XLogP3
7.7
Consensus LogP
6.56
Log S (ESOL)
-8.5
Class (ESOL)
Insoluble
Log S (Ali)
-9.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.13
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.16

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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