Chemoinformaics analysis of DIHYDROAPLOTAXENE
Molecular Weight | 234.427 | nRot | 12 |
Heavy Atom Molecular Weight | 204.187 | nRig | 3 |
Exact Molecular Weight | 234.235 | nRing | 0 |
Solubility: LogS | -6.725 | nHRing | 0 |
Solubility: LogP | 7.393 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | 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 | 30 | 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 | 48.3938 |
nHD | 0 | BPOL | 30.0962 |
QED | 0.278 |
Synth | 2.495 |
Natural Product Likeliness | 1.323 |
NR-PPAR-gamma | 0.452 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.575 |
MDCK | 0.0000136 |
BBB | 0.313 |
PPB | 0.991215 |
VDSS | 2.483 |
FU | 0.0170896 |
CYP1A2-inh | 0.936 |
CYP1A2-sub | 0.181 |
CYP2c19-inh | 0.612 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.517 |
CYP2c9-sub | 0.938 |
CYP2d6-inh | 0.315 |
CYP2d6-sub | 0.841 |
CYP3a4-inh | 0.722 |
CYP3a4-sub | 0.066 |
CL | 6.419 |
T12 | 0.136 |
hERG | 0.018 |
Ames | 0.031 |
ROA | 0.008 |
SkinSen | 0.977 |
Carcinogencity | 0.115 |
EI | 0.983 |
Respiratory | 0.157 |
NR-Aromatase | 0.058 |
Antiviral | Yes |
Prediction | 0.700449 |