CAS RN: 1132681-38-9
Rivaroxaban-d4
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1132681-38-9
- Purity/Analytical Methods: >99.0%
1132681-38-9 / 5-chloro-N-[[(5S)-2-oxo-3-[2,3,5,6-tetradeuterio-4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
DTXSID90424135 | Rivaroxaban, Xarelto, BAY 59-7939 | RefChem:379306
Basic Information
CAS
1132681-38-9
Multi CAS
Yes
Molecular Formula
C19H18ClN3O5S
Molecular Weight
439.900000
Exact Mass
439.090677
SMILES
[2H]C1=C(C(=C(C(=C1N2CCOCC2=O)[2H])[2H])N3C[C@@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl)[2H]
InChI
InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1/i1D,2D,3D,4D
InChIKey
KGFYHTZWPPHNLQ-UJCPGTITSA-N
Synonyms
DTXSID90424135
Rivaroxaban, Xarelto, BAY 59-7939
RefChem:379306
DTXCID80374973
(+/-)-Rivaroxaban
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
11
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
108.89
TPSA
88.18
LogP / Solubility
WLOGP
2.52
MLOGP
2.25
XLogP3
2.5
Consensus LogP
2.42
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
Class (SILICOS-IT)
Slightly soluble
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)
-3.59
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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