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CAS 6882-66-2 Sophoramine molecular structure lightbox
CAS RN: 6882-66-2

Sophoramine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250414 1mg Out of stock Inquiry
  • Product code: starshine_CAS6882-66-2
  • Purity/Analytical Methods: >99.0%
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6882-66-2 / (1S,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one

Standard CAS: 6882-66-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6882-66-2
Multi CAS
Yes
Molecular Formula
C15H20N2O
Molecular Weight
244.330000
Exact Mass
244.157563
InChI
InChI=1S/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/t11-,12+,15-/m0/s1
InChIKey
MMCQRJPAMIHLQX-ZOWXZIJZSA-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
3.5

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