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CAS 125313-92-0 MKC-1 molecular structure lightbox
CAS RN: 125313-92-0

MKC-1

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251119 10mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS125313-92-0
  • Purity/Analytical Methods: >99.0%
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125313-92-0 / 3-(1-methylindol-3-yl)-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione

Standard CAS: 125313-92-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125313-92-0
Multi CAS
No
Molecular Formula
C22H16N4O4
Molecular Weight
400.400000
Exact Mass
400.117155
SMILES
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=C4C=CC(=C5)[N+](=O)[O-])C
InChI
InChI=1S/C22H16N4O4/c1-24-10-15(13-5-3-4-6-17(13)24)19-20(22(28)23-21(19)27)16-11-25(2)18-9-12(26(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,23,27,28)
InChIKey
OVSKGTONMLKNPZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
112.46
TPSA
99.17

LogP / Solubility

WLOGP
3.15
MLOGP
2.79
XLogP3
2.6
Consensus LogP
2.85
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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