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CAS 17397-89-6 CERULENIN molecular structure lightbox
CAS RN: 17397-89-6

CERULENIN

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  • Product code: starshine_CAS17397-89-6
  • Purity/Analytical Methods: >99.0%
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17397-89-6 / (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide

Standard CAS: 17397-89-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17397-89-6
Multi CAS
No
Molecular Formula
C12H17NO3
Molecular Weight
223.270000
Exact Mass
223.120843
SMILES
C/C=C/C/C=C/CCC(=O)[C@@H]1[C@@H](O1)C(=O)N
InChI
InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1
InChIKey
GVEZIHKRYBHEFX-NQQPLRFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.67
TPSA
72.69

LogP / Solubility

WLOGP
1.11
MLOGP
0.98
XLogP3
0.8
Consensus LogP
0.96
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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