CAS RN: 3978-86-7
Azatadine Dimaleate
Product Availability
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5 package records5 with current stock2 grade groups
- Product code: LINA857925
3978-86-7 / bis((Z)-but-2-enedioic acid);2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
Basic Information
CAS
3978-86-7
Multi CAS
Yes
Molecular Formula
C28H30N2O8
Molecular Weight
522.500000
Exact Mass
522.200216
InChI
InChI=1S/C20H22N2.2C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;2*5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKey
SGHXFFAHXTZRQM-SPIKMXEPSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
139.66
TPSA
165.33
LogP / Solubility
WLOGP
3.13
MLOGP
2.79
XLogP3
3.13
Consensus LogP
3.02
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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