Chemoinformaics analysis of Tetrahydroaplotaxene
Molecular Weight | 236.443 | nRot | 13 |
Heavy Atom Molecular Weight | 204.187 | nRig | 2 |
Exact Molecular Weight | 236.25 | nRing | 0 |
Solubility: LogS | -4.241 | nHRing | 0 |
Solubility: LogP | 7.099 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 49.7274 |
nHD | 0 | BPOL | 32.1026 |
QED | 0.255 |
Synth | 2.194 |
Natural Product Likeliness | 0.949 |
NR-PPAR-gamma | 0.132 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.013 |
CACO-2 | -4.803 |
MDCK | 0.0000189 |
BBB | 0.457 |
PPB | 0.994772 |
VDSS | 3.247 |
FU | 0.008679 |
CYP1A2-inh | 0.434 |
CYP1A2-sub | 0.215 |
CYP2c19-inh | 0.442 |
CYP2c19-sub | 0.092 |
CYP2c9-inh | 0.212 |
CYP2c9-sub | 0.939 |
CYP2d6-inh | 0.541 |
CYP2d6-sub | 0.89 |
CYP3a4-inh | 0.674 |
CYP3a4-sub | 0.097 |
CL | 4.211 |
T12 | 0.584 |
hERG | 0.186 |
Ames | 0.065 |
ROA | 0.032 |
SkinSen | 0.97 |
Carcinogencity | 0.102 |
EI | 0.989 |
Respiratory | 0.346 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.679465 |