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CAS 1315380-70-1 VU 591 hydrochloride molecular structure lightbox
CAS RN: 1315380-70-1

VU 591 hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250725 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1315380-70-1
  • Purity/Analytical Methods: >99.0%
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1315380-70-1 / 6-nitro-2-[(6-nitro-1H-benzimidazol-2-yl)methoxymethyl]-1H-benzimidazole;hydrochloride

Standard CAS: 1315380-70-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1315380-70-1
Multi CAS
No
Molecular Formula
C16H13ClN6O5
Molecular Weight
404.760000
Exact Mass
404.063595
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])NC(=N2)COCC3=NC4=C(N3)C=C(C=C4)[N+](=O)[O-].Cl
InChI
InChI=1S/C16H12N6O5.ClH/c23-21(24)9-1-3-11-13(5-9)19-15(17-11)7-27-8-16-18-12-4-2-10(22(25)26)6-14(12)20-16;/h1-6H,7-8H2,(H,17,19)(H,18,20);1H
InChIKey
PXLOUHLPDHEXCC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
101.24
TPSA
152.87

LogP / Solubility

WLOGP
3.39
MLOGP
3.01
XLogP3
3.39
Consensus LogP
3.26
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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