Chemoinformaics analysis of Docetaxel trihydrate
Molecular Weight | 861.935 | nRot | 8 |
Heavy Atom Molecular Weight | 802.463 | nRig | 38 |
Exact Molecular Weight | 861.378 | nRing | 6 |
Solubility: LogS | -4.123 | nHRing | 1 |
Solubility: LogP | 3.354 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 120 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 61 | No. of Aromatic Carbocycles | 2 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 59 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 43 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 17 | No. of Arom Bond | 12 |
nHA | 14 | APOL | 125.885 |
nHD | 5 | BPOL | 67.5712 |
QED | 0.171 |
Synth | 6.098 |
Natural Product Likeliness | 1.6 |
NR-PPAR-gamma | 0.964 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.376 |
HIA | 0.503 |
CACO-2 | -5.325 |
MDCK | 0.0000683 |
BBB | 0.033 |
PPB | 0.91487 |
VDSS | 0.959 |
FU | 0.054551 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.051 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.133 |
CYP2c9-inh | 0.132 |
CYP2c9-sub | 0.075 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.106 |
CYP3a4-inh | 0.637 |
CYP3a4-sub | 0.661 |
CL | 8.157 |
T12 | 0.035 |
hERG | 0.031 |
Ames | 0.027 |
ROA | 0.97 |
SkinSen | 0.016 |
Carcinogencity | 0.028 |
EI | 0.003 |
Respiratory | 0.02 |
NR-Aromatase | 0.836 |
Antiviral | Yes |
Prediction | 0.594527 |