CAS RN: 314263-42-8
DCG04
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS314263-42-8
- Purity/Analytical Methods: >99.0%
314263-42-8 / ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-[[6-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
Basic Information
CAS
314263-42-8
Multi CAS
Yes
Molecular Formula
C43H66N8O11S
Molecular Weight
903.100000
Exact Mass
902.457176
InChI
InChI=1S/C43H66N8O11S/c1-4-61-42(59)37-36(62-37)41(58)49-29(22-25(2)3)40(57)48-30(23-26-16-18-27(52)19-17-26)39(56)46-21-10-5-6-15-34(54)47-28(38(44)55)12-9-11-20-45-33(53)14-8-7-13-32-35-31(24-63-32)50-43(60)51-35/h16-19,25,28-32,35-37,52H,4-15,20-24H2,1-3H3,(H2,44,55)(H,45,53)(H,46,56)(H,47,54)(H,48,57)(H,49,58)(H2,50,51,60)/t28-,29-,30-,31-,32-,35-,36-,37-/m0/s1
InChIKey
MHOVYDVXSWUHAZ-JWZOSVBYSA-N
Computed Properties
Structural Parameters
Heavy atom count
63
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
29
H-bond acceptors
12
H-bond donors
9
Molar refractivity
233.84
TPSA
288.78
LogP / Solubility
WLOGP
0.94
MLOGP
0.91
XLogP3
1.8
Consensus LogP
1.22
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.79
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.56
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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