CAS RN: 3614-69-5
DIMETHINDENE MALEATE
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS3614-69-5
- Purity/Analytical Methods: >99.0%
3614-69-5 / but-2-enedioic acid;N,N-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethanamine
Basic Information
CAS
3614-69-5
Multi CAS
Yes
Molecular Formula
C24H28N2O4
Molecular Weight
408.500000
Exact Mass
408.204907
InChI
InChI=1S/C20H24N2.C4H4O4/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20;5-3(6)1-2-4(7)8/h4-10,12,15H,11,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
SWECWXGUJQLXJF-BTJKTKAUSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
117.3
TPSA
90.73
LogP / Solubility
WLOGP
3.86
MLOGP
3.42
XLogP3
3.86
Consensus LogP
3.71
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.36
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47
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
3
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