Chemoinformaics analysis of Himachalenol
Molecular Weight | 220.356 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 12 |
Exact Molecular Weight | 220.183 | nRing | 2 |
Solubility: LogS | -3.536 | nHRing | 0 |
Solubility: LogP | 4.47 | No. of Aliphatic Rings | 2 |
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 | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
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 | 1 | BPOL | 24.077 |
QED | 0.666 |
Synth | 4.023 |
Natural Product Likeliness | 2.621 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.695 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.543 |
MDCK | 0.0000144 |
BBB | 0.139 |
PPB | 0.960256 |
VDSS | 5.116 |
FU | 0.0242503 |
CYP1A2-inh | 0.563 |
CYP1A2-sub | 0.402 |
CYP2c19-inh | 0.242 |
CYP2c19-sub | 0.769 |
CYP2c9-inh | 0.286 |
CYP2c9-sub | 0.502 |
CYP2d6-inh | 0.034 |
CYP2d6-sub | 0.356 |
CYP3a4-inh | 0.41 |
CYP3a4-sub | 0.265 |
CL | 9.242 |
T12 | 0.122 |
hERG | 0.008 |
Ames | 0.03 |
ROA | 0.059 |
SkinSen | 0.048 |
Carcinogencity | 0.089 |
EI | 0.106 |
Respiratory | 0.464 |
NR-Aromatase | 0.044 |
Antiviral | Yes |
Prediction | 0.868709 |