Chemoinformaics analysis of Ohchinin Acetate
Molecular Weight | 644.761 | nRot | 7 |
Heavy Atom Molecular Weight | 600.409 | nRig | 37 |
Exact Molecular Weight | 644.299 | nRing | 7 |
Solubility: LogS | -5.712 | nHRing | 3 |
Solubility: LogP | 4.554 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 91 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 38 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 11 |
No. of Oxygen atom | 9 | No. of Arom Bond | 11 |
nHA | 9 | APOL | 100.017 |
nHD | 0 | BPOL | 57.1611 |
QED | 0.154 |
Synth | 5.4 |
Natural Product Likeliness | 2.754 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.985 |
HIA | 0.025 |
CACO-2 | -5.12 |
MDCK | 0.0000365 |
BBB | 0.737 |
PPB | 0.986542 |
VDSS | 3.326 |
FU | 0.0331087 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.125 |
CYP2c19-inh | 0.189 |
CYP2c19-sub | 0.72 |
CYP2c9-inh | 0.248 |
CYP2c9-sub | 0.041 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.184 |
CYP3a4-inh | 0.619 |
CYP3a4-sub | 0.843 |
CL | 13.182 |
T12 | 0.009 |
hERG | 0.367 |
Ames | 0.011 |
ROA | 0.957 |
SkinSen | 0.042 |
Carcinogencity | 0.03 |
EI | 0.005 |
Respiratory | 0.967 |
NR-Aromatase | 0.877 |
Antiviral | Yes |
Prediction | 0.911757 |