Chemoinformaics analysis of morindolide
Molecular Weight | 168.192 | nRot | 1 |
Heavy Atom Molecular Weight | 156.096 | nRig | 12 |
Exact Molecular Weight | 168.079 | nRing | 2 |
Solubility: LogS | -0.998 | nHRing | 1 |
Solubility: LogP | 0.517 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 9 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 25.4375 |
nHD | 1 | BPOL | 14.6425 |
QED | 0.429 |
Synth | 3.9 |
Natural Product Likeliness | 2.05 |
NR-PPAR-gamma | 0.244 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.616 |
MDCK | 0.0000604 |
BBB | 0.97 |
PPB | 0.412515 |
VDSS | 1.307 |
FU | 0.766391 |
CYP1A2-inh | 0.163 |
CYP1A2-sub | 0.465 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.604 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.113 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.284 |
CYP3a4-inh | 0.119 |
CYP3a4-sub | 0.272 |
CL | 11.814 |
T12 | 0.857 |
hERG | 0.197 |
Ames | 0.034 |
ROA | 0.032 |
SkinSen | 0.962 |
Carcinogencity | 0.224 |
EI | 0.986 |
Respiratory | 0.148 |
NR-Aromatase | 0.556 |
Antiviral | No |
Prediction | 0.937397 |