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CAS 1992052-49-9 SI-2 Hydrochloride molecular structure lightbox
CAS RN: 1992052-49-9

SI-2 Hydrochloride

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250209 5mg / 10mg / 25mg / 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1992052-49-9
  • Purity/Analytical Methods: >99.0%
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1992052-49-9 / 1-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]benzimidazol-2-amine;hydrochloride

Standard CAS: 1992052-49-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1992052-49-9
Multi CAS
No
Molecular Formula
C15H16ClN5
Molecular Weight
301.770000
Exact Mass
301.109423
SMILES
C/C(=N\NC1=NC2=CC=CC=C2N1C)/C3=CC=CC=N3.Cl
InChI
InChI=1S/C15H15N5.ClH/c1-11(12-7-5-6-10-16-12)18-19-15-17-13-8-3-4-9-14(13)20(15)2;/h3-10H,1-2H3,(H,17,19);1H/b18-11+;
InChIKey
CDYJHORKRVKALB-NWBUNABESA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
88.03
TPSA
55.1

LogP / Solubility

WLOGP
3.23
MLOGP
2.85
XLogP3
3.23
Consensus LogP
3.1
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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