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CAS 486-90-8 Thermopsine, Analytical reference molecular structure lightbox
CAS RN: 486-90-8

Thermopsine, Analytical reference

Product Availability

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250114 10mg In stock Shanghai Inquiry
Batchno.20251121 25mg Out of stock Inquiry
Batchno.20260520 50mg Out of stock Inquiry
Batchno.20250604 5mg In stock Shanghai Inquiry
  • Product code: LINT889705
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486-90-8 / (1R,9R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one

Standard CAS: 486-90-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
486-90-8
Multi CAS
Yes
Molecular Formula
C15H20N2O
Molecular Weight
244.330000
Exact Mass
244.157563
InChI
InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13+/m1/s1
InChIKey
FQEQMASDZFXSJI-UPJWGTAASA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.67
H-bond acceptors
3
Molar refractivity
70.76
TPSA
25.24

LogP / Solubility

WLOGP
1.82
MLOGP
1.61
XLogP3
1.6
Consensus LogP
1.68
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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