CAS RN: 205432-12-8
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- Product code: starshine_CAS205432-12-8
- Purity/Analytical Methods: >99.0%
205432-12-8 / (Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonylpiperazin-1-yl)-oxidoazanium
Basic Information
CAS
205432-12-8
Multi CAS
No
Molecular Formula
C13H16N6O8
Molecular Weight
384.300000
Exact Mass
384.102961
SMILES
CCOC(=O)N1CCN(CC1)/[N+](=N/OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])/[O-]
InChI
InChI=1S/C13H16N6O8/c1-2-26-13(20)15-5-7-16(8-6-15)19(25)14-27-12-4-3-10(17(21)22)9-11(12)18(23)24/h3-4,9H,2,5-8H2,1H3/b19-14-
InChIKey
DNJRNBYZLPKSHV-RGEXLXHISA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
9
Molar refractivity
86.6
TPSA
166.72
LogP / Solubility
WLOGP
1.45
MLOGP
1.3
XLogP3
2
Consensus LogP
1.58
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
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)
-4.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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