Chemoinformaics analysis of TAXUSPINE-Q
Molecular Weight | 692.799 | nRot | 7 |
Heavy Atom Molecular Weight | 640.383 | nRig | 26 |
Exact Molecular Weight | 692.341 | nRing | 4 |
Solubility: LogS | -4.198 | nHRing | 1 |
Solubility: LogP | 2.212 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 101 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 105.219 |
nHD | 2 | BPOL | 66.9228 |
QED | 0.172 |
Synth | 6.285 |
Natural Product Likeliness | 2.86 |
NR-PPAR-gamma | 0.871 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.998 |
HIA | 0.986 |
CACO-2 | -5.288 |
MDCK | 0.0000988 |
BBB | 0.358 |
PPB | 0.679926 |
VDSS | 1.48 |
FU | 0.174143 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.039 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.567 |
CYP2c9-inh | 0.1 |
CYP2c9-sub | 0.048 |
CYP2d6-inh | 0.098 |
CYP2d6-sub | 0.062 |
CYP3a4-inh | 0.42 |
CYP3a4-sub | 0.595 |
CL | 2.615 |
T12 | 0.049 |
hERG | 0.003 |
Ames | 0.047 |
ROA | 0.536 |
SkinSen | 0.011 |
Carcinogencity | 0.026 |
EI | 0.006 |
Respiratory | 0.07 |
NR-Aromatase | 0.372 |
Antiviral | Yes |
Prediction | 0.860373 |