CAS RN: 881388-87-0
Daphniyunnine A
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS881388-87-0
- Purity/Analytical Methods: >99.0%
881388-87-0 / methyl 2,6-dimethyl-20-oxo-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-17-carboxylate
Basic Information
CAS
881388-87-0
Multi CAS
Yes
Molecular Formula
C23H31NO3
Molecular Weight
369.500000
Exact Mass
369.230394
InChI
InChI=1S/C23H31NO3/c1-12-10-24-11-14-6-4-13-5-7-15-17(21(26)27-3)9-23(19(13)15)20(25)16(12)8-18(24)22(14,23)2/h12,14-18H,4-11H2,1-3H3
InChIKey
UMIPHFQOKSWKPK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
100.78
TPSA
46.61
LogP / Solubility
WLOGP
3.21
MLOGP
2.85
XLogP3
2.2
Consensus LogP
2.75
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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