Chemoinformaics analysis of Clovanediol
Molecular Weight | 238.371 | nRot | 0 |
Heavy Atom Molecular Weight | 212.163 | nRig | 14 |
Exact Molecular Weight | 238.193 | nRing | 3 |
Solubility: LogS | -2.139 | nHRing | 0 |
Solubility: LogP | 2.512 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 43.9906 |
nHD | 2 | BPOL | 26.0834 |
QED | 0.681 |
Synth | 5.577 |
Natural Product Likeliness | 3.122 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.659 |
HIA | 0.004 |
CACO-2 | -4.704 |
MDCK | 0.0000177 |
BBB | 0.424 |
PPB | 0.667459 |
VDSS | 1.275 |
FU | 0.358134 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.192 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.827 |
CYP2c9-inh | 0.042 |
CYP2c9-sub | 0.369 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.502 |
CYP3a4-inh | 0.133 |
CYP3a4-sub | 0.169 |
CL | 9.098 |
T12 | 0.539 |
hERG | 0.036 |
Ames | 0.021 |
ROA | 0.965 |
SkinSen | 0.574 |
Carcinogencity | 0.672 |
EI | 0.337 |
Respiratory | 0.969 |
NR-Aromatase | 0.066 |
Antiviral | Yes |
Prediction | 0.884125 |