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CAS 1680193-80-9 JZP 361 molecular structure lightbox
CAS RN: 1680193-80-9

JZP 361

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251017 10mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1680193-80-9
  • Purity/Analytical Methods: >99.0%
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1680193-80-9 / [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(1,2,4-triazol-1-yl)methanone

Standard CAS: 1680193-80-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1680193-80-9
Multi CAS
No
Molecular Formula
C22H20ClN5O
Molecular Weight
405.900000
Exact Mass
405.135638
SMILES
C1CC2=C(C=CC(=C2)Cl)C(=C3CCN(CC3)C(=O)N4C=NC=N4)C5=C1C=CC=N5
InChI
InChI=1S/C22H20ClN5O/c23-18-5-6-19-17(12-18)4-3-16-2-1-9-25-21(16)20(19)15-7-10-27(11-8-15)22(29)28-14-24-13-26-28/h1-2,5-6,9,12-14H,3-4,7-8,10-11H2
InChIKey
GAVZCGTYRWKKDV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
17
Fraction Csp3
0.27
H-bond acceptors
5
Molar refractivity
110.74
TPSA
63.91

LogP / Solubility

WLOGP
3.99
MLOGP
3.54
XLogP3
4.6
Consensus LogP
4.04
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.36

Drug-likeness / Medicinal Chemistry

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

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