Chemoinformaics analysis of 4-Cadinen-7-ol
Molecular Weight | 222.372 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 11 |
Exact Molecular Weight | 222.198 | nRing | 2 |
Solubility: LogS | -4.642 | nHRing | 0 |
Solubility: LogP | 4.714 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 42 | 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 | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 43.1886 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.669 |
Synth | 4.335 |
Natural Product Likeliness | 2.791 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.366 |
MDCK | 0.0000201 |
BBB | 0.122 |
PPB | 0.967044 |
VDSS | 1.866 |
FU | 0.0253972 |
CYP1A2-inh | 0.584 |
CYP1A2-sub | 0.558 |
CYP2c19-inh | 0.257 |
CYP2c19-sub | 0.907 |
CYP2c9-inh | 0.366 |
CYP2c9-sub | 0.728 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.364 |
CYP3a4-inh | 0.257 |
CYP3a4-sub | 0.373 |
CL | 7.938 |
T12 | 0.277 |
hERG | 0.04 |
Ames | 0.007 |
ROA | 0.038 |
SkinSen | 0.098 |
Carcinogencity | 0.036 |
EI | 0.66 |
Respiratory | 0.285 |
NR-Aromatase | 0.021 |
Antiviral | Yes |
Prediction | 0.89278 |