CAS RN: 1304701-57-2
Edoxaban-d6
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1304701-57-2
- Purity/Analytical Methods: >99.0%
1304701-57-2 / N-[(1S,2R,4S)-4-[bis(trideuteriomethyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide
Basic Information
CAS
1304701-57-2
Multi CAS
No
Molecular Formula
C24H30ClN7O4S
Molecular Weight
554.100000
Exact Mass
553.214512
SMILES
[2H]C([2H])([2H])N(C(=O)[C@H]1CC[C@@H]([C@@H](C1)NC(=O)C2=NC3=C(S2)CN(CC3)C)NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C([2H])([2H])[2H]
InChI
InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1/i1D3,2D3
InChIKey
HGVDHZBSSITLCT-KUPMTGFDSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
3
Molar refractivity
139.25
TPSA
136.63
LogP / Solubility
WLOGP
1.29
MLOGP
1.18
XLogP3
1.4
Consensus LogP
1.29
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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