Chemoinformaics analysis of Himachalene epoxide
Molecular Weight | 220.356 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 14 |
Exact Molecular Weight | 220.183 | nRing | 3 |
Solubility: LogS | -5.035 | nHRing | 1 |
Solubility: LogP | 4.888 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.855 |
nHD | 0 | BPOL | 25.813 |
QED | 0.442 |
Synth | 4.782 |
Natural Product Likeliness | 3.006 |
NR-PPAR-gamma | 0.071 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.083 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.598 |
MDCK | 0.000017 |
BBB | 0.066 |
PPB | 0.952917 |
VDSS | 2.316 |
FU | 0.0391412 |
CYP1A2-inh | 0.184 |
CYP1A2-sub | 0.698 |
CYP2c19-inh | 0.428 |
CYP2c19-sub | 0.946 |
CYP2c9-inh | 0.445 |
CYP2c9-sub | 0.49 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.569 |
CYP3a4-inh | 0.23 |
CYP3a4-sub | 0.479 |
CL | 14.353 |
T12 | 0.077 |
hERG | 0.019 |
Ames | 0.057 |
ROA | 0.101 |
SkinSen | 0.067 |
Carcinogencity | 0.573 |
EI | 0.436 |
Respiratory | 0.954 |
NR-Aromatase | 0.702 |
Antiviral | Yes |
Prediction | 0.867098 |