CAS RN: 1988779-13-0
Peramivir Impurity 1
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS1988779-13-0
- Purity/Analytical Methods: >99.0%
1988779-13-0 / methyl (1S,2S,3S,4R)-3-[(1R)-1-amino-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
Basic Information
CAS
1988779-13-0
Multi CAS
No
Molecular Formula
C18H34N2O5
Molecular Weight
358.500000
Exact Mass
358.246772
SMILES
CCC(CC)[C@H]([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)OC)NC(=O)OC(C)(C)C)N
InChI
InChI=1S/C18H34N2O5/c1-7-10(8-2)14(19)13-12(20-17(23)25-18(3,4)5)9-11(15(13)21)16(22)24-6/h10-15,21H,7-9,19H2,1-6H3,(H,20,23)/t11-,12+,13+,14+,15+/m0/s1
InChIKey
SECXLAHYOAZIGA-NJVJYBDUSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
94.82
TPSA
110.88
LogP / Solubility
WLOGP
1.81
MLOGP
1.61
XLogP3
2.9
Consensus LogP
2.11
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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