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CAS 288574-78-7 ZINPYR-1 molecular structure lightbox
CAS RN: 288574-78-7

ZINPYR-1

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260426 100mg Out of stock 8-10 business days Inquiry
Batchno.20260621 25mg In stock Shanghai Inquiry
Batchno.20260112 5mg In stock Shanghai, Hebei Inquiry
  • Product code: starshine_CAS288574-78-7
  • Purity/Analytical Methods: >99.0%
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288574-78-7 / 2-[4,5-bis[[bis(pyridin-2-ylmethyl)azaniumyl]methyl]-2,7-dichloro-3-oxido-6-oxoxanthen-9-yl]benzoate

Standard CAS: 288574-78-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
288574-78-7
Multi CAS
Yes
Molecular Formula
C46H36CL2N6O5
Molecular Weight
823.700000
Exact Mass
822.212424
InChI
InChI=1S/C46H36Cl2N6O5/c47-39-21-35-41(33-15-1-2-16-34(33)46(57)58)36-22-40(48)43(56)38(28-54(25-31-13-5-9-19-51-31)26-32-14-6-10-20-52-32)45(36)59-44(35)37(42(39)55)27-53(23-29-11-3-7-17-49-29)24-30-12-4-8-18-50-30/h1-22,55H,23-28H2,(H,57,58)
InChIKey
NKEYRLVORYSIBB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
59
Aromatic heavy atom count
44
Fraction Csp3
0.13
Rotatable bonds
14
H-bond acceptors
9
H-bond donors
2
Molar refractivity
219.44
TPSA
153.84

LogP / Solubility

WLOGP
4.46
MLOGP
4
XLogP3
5.6
Consensus LogP
4.69
Log S (ESOL)
-7.38
Class (ESOL)
Insoluble
Log S (Ali)
-9.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.4
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)
-4.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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