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CAS 13434-13-4 ACTINONIN molecular structure lightbox
CAS RN: 13434-13-4

ACTINONIN

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  • Product code: starshine_CAS13434-13-4
  • Purity/Analytical Methods: >99.0%
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13434-13-4 / (2R)-N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide

Standard CAS: 13434-13-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13434-13-4
Multi CAS
No
Molecular Formula
C19H35N3O5
Molecular Weight
385.500000
Exact Mass
385.257671
SMILES
CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO
InChI
InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1
InChIKey
XJLATMLVMSFZBN-VYDXJSESSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.84
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
4
Molar refractivity
100.77
TPSA
118.97

LogP / Solubility

WLOGP
1.2
MLOGP
1.08
XLogP3
1.5
Consensus LogP
1.26
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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