Chemoinformaics analysis of ALPHA-CADINOL
Molecular Weight | 222.372 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 11 |
Exact Molecular Weight | 222.198 | nRing | 2 |
Solubility: LogS | -4.037 | nHRing | 0 |
Solubility: LogP | 4.327 | 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 | 4.02 |
Natural Product Likeliness | 3.136 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.368 |
MDCK | 0.0000157 |
BBB | 0.674 |
PPB | 0.967185 |
VDSS | 2.281 |
FU | 0.0322352 |
CYP1A2-inh | 0.228 |
CYP1A2-sub | 0.541 |
CYP2c19-inh | 0.15 |
CYP2c19-sub | 0.928 |
CYP2c9-inh | 0.343 |
CYP2c9-sub | 0.52 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.232 |
CYP3a4-inh | 0.124 |
CYP3a4-sub | 0.58 |
CL | 14.246 |
T12 | 0.118 |
hERG | 0.026 |
Ames | 0.015 |
ROA | 0.16 |
SkinSen | 0.057 |
Carcinogencity | 0.058 |
EI | 0.061 |
Respiratory | 0.169 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.870103 |