Chemoinformaics analysis of Nobotanin J
Molecular Weight | 2639.83 | nRot | 13 |
Heavy Atom Molecular Weight | 2561.2 | nRig | 153 |
Exact Molecular Weight | 2638.24 | nRing | 22 |
Solubility: LogS | -2.011 | nHRing | 8 |
Solubility: LogP | 3.683 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 14 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 267 | No. of Aliphatic Hetero Cycles | 8 |
No. of Heavy Atom | 189 | No. of Aromatic Carbocycles | 14 |
nHetero | 73 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 78 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 116 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 84 |
No. of Oxygen atom | 73 | No. of Arom Bond | 84 |
nHA | 73 | APOL | 304.276 |
nHD | 40 | BPOL | 123.386 |
QED | 0.039 |
Synth | 9.069 |
Natural Product Likeliness | 0.513 |
NR-PPAR-gamma | 0 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -8.442 |
MDCK | 0.00000151 |
BBB | 0 |
PPB | 1.12262 |
VDSS | -0.95 |
FU | 88.9878 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.001 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.003 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | 10.465 |
T12 | 0.995 |
hERG | 0 |
Ames | 0.009 |
ROA | 0 |
SkinSen | 0.989 |
Carcinogencity | 0 |
EI | 0.988 |
Respiratory | 0 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.739718 |