CAS RN: 280782-97-0
Managlinat dialanetil
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS280782-97-0
- Purity/Analytical Methods: >99.0%
280782-97-0 / ethyl (2S)-2-[[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
Basic Information
CAS
280782-97-0
Multi CAS
Yes
Molecular Formula
C21H33N4O6PS
Molecular Weight
500.600000
Exact Mass
500.185843
InChI
InChI=1S/C21H33N4O6PS/c1-7-29-19(26)13(5)24-32(28,25-14(6)20(27)30-8-2)17-10-9-15(31-17)18-16(11-12(3)4)33-21(22)23-18/h9-10,12-14H,7-8,11H2,1-6H3,(H2,22,23)(H2,24,25,28)/t13-,14-/m0/s1
InChIKey
BYKBUQDQTLDNLE-KBPBESRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
12
H-bond acceptors
9
H-bond donors
3
Molar refractivity
128.47
TPSA
145.78
LogP / Solubility
WLOGP
3.08
MLOGP
2.75
XLogP3
3.3
Consensus LogP
3.04
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.91
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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