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CAS 1346604-70-3 CANDESARTAN-D4 molecular structure lightbox
CAS RN: 1346604-70-3

CANDESARTAN-D4

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  • Product code: starshine_CAS1346604-70-3
  • Purity/Analytical Methods: >99.0%
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1346604-70-3 / 2-ethoxy-3-[[2,3,5,6-tetradeuterio-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

Standard CAS: 1346604-70-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1346604-70-3
Multi CAS
No
Molecular Formula
C24H20N6O3
Molecular Weight
444.500000
Exact Mass
444.184796
SMILES
[2H]C1=C(C(=C(C(=C1CN2C3=C(C=CC=C3N=C2OCC)C(=O)O)[2H])[2H])C4=CC=CC=C4C5=NNN=N5)[2H]
InChI
InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)/i10D,11D,12D,13D
InChIKey
HTQMVQVXFRQIKW-ZGAVCIBUSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
26
Fraction Csp3
0.12
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
122.01
TPSA
118.81

LogP / Solubility

WLOGP
4.03
MLOGP
3.57
XLogP3
4.1
Consensus LogP
3.9
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.71
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)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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