CAS RN: 87679-37-6
Trandolapril
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8 package records6 with current stock2 grade groups
- Product code: starshine_CAS87679-37-6
- Purity/Analytical Methods: >99.0%
87679-37-6 / 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Basic Information
CAS
87679-37-6
Multi CAS
Yes
Molecular Formula
C24H34N2O5
Molecular Weight
430.500000
Exact Mass
430.246772
InChI
InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1
InChIKey
VXFJYXUZANRPDJ-WTNASJBWSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
116.41
TPSA
95.94
LogP / Solubility
WLOGP
2.77
MLOGP
2.47
XLogP3
2
Consensus LogP
2.41
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.84
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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