Chemoinformaics analysis of Acetylthevetin B
Molecular Weight | 901.009 | nRot | 11 |
Heavy Atom Molecular Weight | 832.465 | nRig | 44 |
Exact Molecular Weight | 900.435 | nRing | 8 |
Solubility: LogS | -2.463 | nHRing | 4 |
Solubility: LogP | -0.294 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 131 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 63 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 44 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 134.06 |
nHD | 8 | BPOL | 85.5781 |
QED | 0.107 |
Synth | 6.249 |
Natural Product Likeliness | 2.196 |
NR-PPAR-gamma | 0.536 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.303 |
Pgp-sub | 0.187 |
HIA | 0.999 |
CACO-2 | -6.214 |
MDCK | 0.000198248 |
BBB | 0.084 |
PPB | 0.845431 |
VDSS | 0.09 |
FU | 0.129264 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.068 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.044 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.11 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.046 |
CL | 0.477 |
T12 | 0.035 |
hERG | 0.158 |
Ames | 0.09 |
ROA | 0.991 |
SkinSen | 0.006 |
Carcinogencity | 0.043 |
EI | 0.002 |
Respiratory | 0.275 |
NR-Aromatase | 0.812 |
Antiviral | Yes |
Prediction | 0.854443 |