CAS RN: 641-39-4
ALLOMATRINE
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS641-39-4
- Purity/Analytical Methods: >99.0%
641-39-4 / (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
Basic Information
CAS
641-39-4
Multi CAS
Yes
Molecular Formula
C15H24N2O
Molecular Weight
248.360000
Exact Mass
248.188863
InChI
InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1
InChIKey
ZSBXGIUJOOQZMP-JLNYLFASSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.93
H-bond acceptors
2
Molar refractivity
70.16
TPSA
23.55
LogP / Solubility
WLOGP
1.87
MLOGP
1.65
XLogP3
1.6
Consensus LogP
1.71
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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