CAS RN: 1216883-23-6
IRBESARTAN-D4
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1216883-23-6
- Purity/Analytical Methods: >99.0%
1216883-23-6 / 2-butyl-3-[[2,3,5,6-tetradeuterio-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
Basic Information
CAS
1216883-23-6
Multi CAS
No
Molecular Formula
C25H28N6O
Molecular Weight
432.600000
Exact Mass
432.257567
SMILES
[2H]C1=C(C(=C(C(=C1CN2C(=NC3(C2=O)CCCC3)CCCC)[2H])[2H])C4=CC=CC=C4C5=NNN=N5)[2H]
InChI
InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)/i11D,12D,13D,14D
InChIKey
YOSHYTLCDANDAN-WQKXEYJYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
17
Fraction Csp3
0.4
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
123.76
TPSA
87.13
LogP / Solubility
WLOGP
4.78
MLOGP
4.23
XLogP3
4.1
Consensus LogP
4.37
Log S (ESOL)
-5.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.25
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)
-1.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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