CAS RN: 143313-51-3
AC-YVAD-CHO
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS143313-51-3
- Purity/Analytical Methods: >99.0%
143313-51-3 / (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
Basic Information
CAS
143313-51-3
Multi CAS
No
Molecular Formula
C23H32N4O8
Molecular Weight
492.500000
Exact Mass
492.222014
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C
InChI
InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
InChIKey
LPIARALSGDVZEP-SJVNDZIOSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.48
Rotatable bonds
13
H-bond acceptors
7
H-bond donors
6
Molar refractivity
124.04
TPSA
191
LogP / Solubility
WLOGP
-0.76
MLOGP
-0.63
XLogP3
-0.8
Consensus LogP
-0.73
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly 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
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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