CAS RN: 83218-34-2
DEHYDROCAVIDINE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS83218-34-2
- Purity/Analytical Methods: >99.0%
83218-34-2 / 16,17-dimethoxy-12-methyl-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaene
Basic Information
CAS
83218-34-2
Multi CAS
Yes
Molecular Formula
C21H18NO4
Molecular Weight
348.400000
Exact Mass
348.123583
InChI
InChI=1S/C21H18NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-10H,11H2,1-3H3/q+1
InChIKey
TWSZDJCOYVYRGM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
98.58
TPSA
41.02
LogP / Solubility
WLOGP
3.79
MLOGP
3.35
XLogP3
5.4
Consensus LogP
4.18
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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