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CAS 149231-66-3 AC-YVAD-PNA molecular structure lightbox
CAS RN: 149231-66-3

AC-YVAD-PNA

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Batchno.20250409 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS149231-66-3
  • Purity/Analytical Methods: >99.0%
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149231-66-3 / (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid

Standard CAS: 149231-66-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149231-66-3
Multi CAS
No
Molecular Formula
C29H36N6O10
Molecular Weight
628.600000
Exact Mass
628.249291
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C
InChI
InChI=1S/C29H36N6O10/c1-15(2)25(34-28(42)22(31-17(4)36)13-18-5-11-21(37)12-6-18)29(43)30-16(3)26(40)33-23(14-24(38)39)27(41)32-19-7-9-20(10-8-19)35(44)45/h5-12,15-16,22-23,25,37H,13-14H2,1-4H3,(H,30,43)(H,31,36)(H,32,41)(H,33,40)(H,34,42)(H,38,39)/t16-,22-,23-,25-/m0/s1
InChIKey
YDPNOCSPPGFBPX-XNHCRPTKSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
15
H-bond acceptors
9
H-bond donors
7
Molar refractivity
159.7
TPSA
246.17

LogP / Solubility

WLOGP
0.59
MLOGP
0.57
XLogP3
1.2
Consensus LogP
0.79
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.04
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)
-6.13

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

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