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CAS 403483-19-2 C60MC12 molecular structure lightbox
CAS RN: 403483-19-2

C60MC12

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251225 10mg In stock Shanghai Inquiry
  • Product code: ICTC2415
  • Purity/Analytical Methods: >97.0%(HPLC)
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403483-19-2 / C60MC12

Standard CAS: 403483-19-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
403483-19-2
Multi CAS
Yes
Molecular Formula
C81H35N
Molecular Weight
1022.100000
Exact Mass
1021.276950
InChI
InChI=1S/C81H35N/c1-3-4-5-6-7-8-9-10-11-12-14-19-15-13-16-20(17-19)79-81-77-70-62-50-42-33-24-22-21-23-27(24)36-43-41-32(23)34-30-25(21)28-29-26(22)31-35(33)48(50)56-54-40(31)38(29)46-45-37(28)39(30)53-55-47(34)49(41)61-63-51(43)52(44(36)42)64(62)73(77)72(63)75-68(61)66(55)69-59(53)57(45)65-58(46)60(54)71(67(56)70)78(81)74(65)76(69)80(75,81)18-82(79)2/h13,15-17,79H,3-12,14,18H2,1-2H3
InChIKey
YDAHEEMFHYNKKQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
82
Aromatic heavy atom count
64
Fraction Csp3
0.21
Rotatable bonds
12
H-bond acceptors
1
Molar refractivity
351.23
TPSA
3.24

LogP / Solubility

WLOGP
22.44
MLOGP
19.85
XLogP3
23.6
Consensus LogP
21.96
Log S (ESOL)
-20.1
Class (ESOL)
Insoluble
Log S (Ali)
-24.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-26.37
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
6.98

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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