CAS RN: 186299-34-3
EUK 118
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- Product code: starshine_CAS186299-34-3
- Purity/Analytical Methods: >99.0%
186299-34-3 / 2-[2-[(2,4-dimethoxy-6-oxidophenyl)methylideneamino]ethyliminomethyl]-3,5-dimethoxyphenolate;manganese;acetate
Basic Information
CAS
186299-34-3
Multi CAS
No
Molecular Formula
C22H25Mn3N2O8-3
Molecular Weight
610.300000
Exact Mass
609.975220
SMILES
CC(=O)[O-].COC1=CC(=C(C(=C1)OC)C=NCCN=CC2=C(C=C(C=C2OC)OC)[O-])[O-].[Mn].[Mn].[Mn]
InChI
InChI=1S/C20H24N2O6.C2H4O2.3Mn/c1-25-13-7-17(23)15(19(9-13)27-3)11-21-5-6-22-12-16-18(24)8-14(26-2)10-20(16)28-4;1-2(3)4;;;/h7-12,23-24H,5-6H2,1-4H3;1H3,(H,3,4);;;/p-3
InChIKey
MAFGPDWFRWXFGZ-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
9
H-bond acceptors
10
Molar refractivity
113.59
TPSA
147.89
LogP / Solubility
WLOGP
0.15
MLOGP
0.19
XLogP3
0.15
Consensus LogP
0.16
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.33
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
2.5
