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CAS 512-64-1 QUINOMYCIN A molecular structure lightbox
CAS RN: 512-64-1

QUINOMYCIN A

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Batchno.20251126 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS512-64-1
  • Purity/Analytical Methods: >99.0%
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512-64-1 / N-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide

Standard CAS: 512-64-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
512-64-1
Multi CAS
Yes
Molecular Formula
C51H64N12O12S2
Molecular Weight
1101.300000
Exact Mass
1100.420808
InChI
InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)
InChIKey
AUJXLBOHYWTPFV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
77
Aromatic heavy atom count
20
Fraction Csp3
0.49
Rotatable bonds
7
H-bond acceptors
18
H-bond donors
4
Molar refractivity
284.38
TPSA
301.8

LogP / Solubility

WLOGP
0.64
MLOGP
0.67
XLogP3
2.7
Consensus LogP
1.34
Log S (ESOL)
-6.8
Class (ESOL)
Insoluble
Log S (Ali)
-9.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.99

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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