Chemoinformaics analysis of okanin
Molecular Weight | 288.255 | nRot | 3 |
Heavy Atom Molecular Weight | 276.159 | nRig | 14 |
Exact Molecular Weight | 288.063 | nRing | 2 |
Solubility: LogS | -2.389 | nHRing | 0 |
Solubility: LogP | 2.149 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 37.8635 |
nHD | 5 | BPOL | 12.9065 |
QED | 0.335 |
Synth | 2.392 |
Natural Product Likeliness | 0.972 |
NR-PPAR-gamma | 0.953 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.007 |
HIA | 0.051 |
CACO-2 | -5.375 |
MDCK | 0.00000901 |
BBB | 0.02 |
PPB | 0.990778 |
VDSS | 0.429 |
FU | 0.0221942 |
CYP1A2-inh | 0.564 |
CYP1A2-sub | 0.097 |
CYP2c19-inh | 0.055 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.572 |
CYP2c9-sub | 0.344 |
CYP2d6-inh | 0.089 |
CYP2d6-sub | 0.275 |
CYP3a4-inh | 0.196 |
CYP3a4-sub | 0.122 |
CL | 16.361 |
T12 | 0.946 |
hERG | 0.04 |
Ames | 0.829 |
ROA | 0.267 |
SkinSen | 0.967 |
Carcinogencity | 0.607 |
EI | 0.946 |
Respiratory | 0.205 |
NR-Aromatase | 0.818 |
Antiviral | Yes |
Prediction | 0.781085 |