CAS RN: 1030937-27-9
LOSARTAN-D4
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- Product code: starshine_CAS1030937-27-9
- Purity/Analytical Methods: >99.0%
1030937-27-9 / [2-butyl-5-chloro-3-[[2,3,5,6-tetradeuterio-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
DTXSID00649418 | (2-Butyl-4-chloro-1-((2'-(2H-tetrazol-5-yl)(2,3,5,6-~2~H_4_)(1,1'-biphenyl)-4-yl)methyl)-1H-imidazol-5-yl)methanol | (2-Butyl-4-chloro-1-{[2'-(2H-tetrazol-5-yl)(2,3,5,6-~2~H_4_)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazol-5-yl)methanol
Basic Information
CAS
1030937-27-9
Multi CAS
Yes
Molecular Formula
C22H23ClN6O
Molecular Weight
426.900000
Exact Mass
426.187294
SMILES
[2H]C1=C(C(=C(C(=C1CN2C(=NC(=C2CO)Cl)CCCC)[2H])[2H])C3=CC=CC=C3C4=NNN=N4)[2H]
InChI
InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)/i9D,10D,11D,12D
InChIKey
PSIFNNKUMBGKDQ-IRYCTXJYSA-N
Synonyms
DTXSID00649418
(2-Butyl-4-chloro-1-((2'-(2H-tetrazol-5-yl)(2,3,5,6-~2~H_4_)(1,1'-biphenyl)-4-yl)methyl)-1H-imidazol-5-yl)methanol
(2-Butyl-4-chloro-1-{[2'-(2H-tetrazol-5-yl)(2,3,5,6-~2~H_4_)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazol-5-yl)methanol
RefChem:1049663
DTXCID80600168
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
22
Fraction Csp3
0.27
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
115.92
TPSA
92.51
LogP / Solubility
WLOGP
4.27
MLOGP
3.78
XLogP3
4.3
Consensus LogP
4.12
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.91
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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