CAS RN: 2376255-48-8
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9 package records6 with current stock2 grade groups
- Product code: starshine_CAS2376255-48-8
- Purity/Analytical Methods: >99.0%
2376255-48-8 / (3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-chloro-4-oxopentanoic acid
Basic Information
CAS
2376255-48-8
Multi CAS
No
Molecular Formula
C26H37ClN4O8
Molecular Weight
569.000000
Exact Mass
568.229992
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCl)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C)O
InChI
InChI=1S/C26H37ClN4O8/c1-14(2)10-19(30-24(37)20(28-16(4)33)11-17-8-6-5-7-9-17)25(38)31-23(15(3)32)26(39)29-18(12-22(35)36)21(34)13-27/h5-9,14-15,18-20,23,32H,10-13H2,1-4H3,(H,28,33)(H,29,39)(H,30,37)(H,31,38)(H,35,36)/t15-,18+,19+,20+,23+/m1/s1
InChIKey
UCWNTWGHVCSMJP-WPUDHWPRSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
16
H-bond acceptors
7
H-bond donors
6
Molar refractivity
142.66
TPSA
191
LogP / Solubility
WLOGP
-0.1
MLOGP
-0.05
XLogP3
0.2
Consensus LogP
0.02
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.26
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
6.5
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