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CAS 1673571-51-1 Rodatristat) molecular structure lightbox
CAS RN: 1673571-51-1

Rodatristat)

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  • Product code: starshine_CAS1673571-51-1
  • Purity/Analytical Methods: >99.0%
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1673571-51-1 / ethyl (3S)-8-[2-amino-6-[(1R)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

Standard CAS: 1673571-51-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1673571-51-1
Multi CAS
No
Molecular Formula
C29H31ClF3N5O3
Molecular Weight
590.000000
Exact Mass
589.206752
SMILES
CCOC(=O)[C@@H]1CC2(CCN(CC2)C3=CC(=NC(=N3)N)O[C@H](C4=C(C=C(C=C4)Cl)C5=CC=CC=C5)C(F)(F)F)CN1
InChI
InChI=1S/C29H31ClF3N5O3/c1-2-40-26(39)22-16-28(17-35-22)10-12-38(13-11-28)23-15-24(37-27(34)36-23)41-25(29(31,32)33)20-9-8-19(30)14-21(20)18-6-4-3-5-7-18/h3-9,14-15,22,25,35H,2,10-13,16-17H2,1H3,(H2,34,36,37)/t22-,25+/m0/s1
InChIKey
TZSZZENYCISATO-WIOPSUGQSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
18
Fraction Csp3
0.41
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
2
Molar refractivity
149.68
TPSA
102.6

LogP / Solubility

WLOGP
5.57
MLOGP
4.95
XLogP3
6.1
Consensus LogP
5.54
Log S (ESOL)
-6.87
Class (ESOL)
Insoluble
Log S (Ali)
-8.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.96
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
7

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