Chemoinformaics analysis of Paclitaxel
Molecular Weight | 853.918 | nRot | 10 |
Heavy Atom Molecular Weight | 802.51 | nRig | 44 |
Exact Molecular Weight | 853.331 | nRing | 7 |
Solubility: LogS | -3.948 | nHRing | 1 |
Solubility: LogP | 3.114 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 113 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 62 | No. of Aromatic Carbocycles | 3 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 51 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 47 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 18 |
No. of Oxygen atom | 14 | No. of Arom Bond | 18 |
nHA | 14 | APOL | 124.824 |
nHD | 4 | BPOL | 65.6216 |
QED | 0.168 |
Synth | 6.029 |
Natural Product Likeliness | 1.622 |
NR-PPAR-gamma | 0.977 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.952 |
HIA | 0.376 |
CACO-2 | -5.377 |
MDCK | 0.0000384 |
BBB | 0.033 |
PPB | 0.981621 |
VDSS | 0.565 |
FU | 0.0445068 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.031 |
CYP2c19-inh | 0.108 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.618 |
CYP2c9-sub | 0.084 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.733 |
CYP3a4-sub | 0.606 |
CL | 2.993 |
T12 | 0.025 |
hERG | 0.036 |
Ames | 0.01 |
ROA | 0.989 |
SkinSen | 0.022 |
Carcinogencity | 0.033 |
EI | 0.004 |
Respiratory | 0.014 |
NR-Aromatase | 0.849 |
Antiviral | Yes |
Prediction | 0.934606 |