![CAS 2070009-41-3 sodium:(E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2070009-41-3.png)
CAS RN: 2070009-41-3
sodium:(E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS2070009-41-3
- Purity/Analytical Methods: >99.0%
2070009-41-3 / sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
Basic Information
CAS
2070009-41-3
Multi CAS
No
Molecular Formula
C22H27FN3NaO6S
Molecular Weight
509.600000
Exact Mass
509.187890
SMILES
[2H]C([2H])([2H])C(C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C)C([2H])([2H])[2H].[Na+]
InChI
InChI=1S/C22H28FN3O6S.Na/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;+1/p-1/b10-9+;/t16-,17-;/m1./s1/i1D3,2D3;
InChIKey
RGEBGDYYHAFODH-HPECXWNWSA-M
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
2
Molar refractivity
120.05
TPSA
143.75
LogP / Solubility
WLOGP
-1.93
MLOGP
-1.66
XLogP3
-1.93
Consensus LogP
-1.84
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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