CAS RN: 790673-00-6
Neosalvianen
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS790673-00-6
- Purity/Analytical Methods: >99.0%
790673-00-6 / 5,9,17,17-tetramethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13(18),19-heptaene
Basic Information
CAS
790673-00-6
Multi CAS
Yes
Molecular Formula
C21H21NO2
Molecular Weight
319.400000
Exact Mass
319.157229
InChI
InChI=1S/C21H21NO2/c1-11-10-23-19-14-7-8-15-13(6-5-9-21(15,3)4)17(14)20-18(16(11)19)22-12(2)24-20/h7-8,10H,5-6,9H2,1-4H3
InChIKey
XIEAHUZPQQITDN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.38
H-bond acceptors
3
Molar refractivity
96.73
TPSA
39.17
LogP / Solubility
WLOGP
5.96
MLOGP
5.26
XLogP3
5.5
Consensus LogP
5.57
Log S (ESOL)
-6.07
Class (ESOL)
Insoluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.68
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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