Chemoinformaics analysis of HOMALOMENOL D
Molecular Weight | 238.371 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 13 |
Exact Molecular Weight | 238.193 | nRing | 3 |
Solubility: LogS | -4.212 | nHRing | 2 |
Solubility: LogP | 3.73 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
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 | 1 | BPOL | 27.8194 |
QED | 0.761 |
Synth | 5.164 |
Natural Product Likeliness | 2.895 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.586 |
MDCK | 0.0000206 |
BBB | 0.495 |
PPB | 0.892962 |
VDSS | 1.472 |
FU | 0.0883997 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.481 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.928 |
CYP2c9-inh | 0.122 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.392 |
CYP3a4-inh | 0.065 |
CYP3a4-sub | 0.372 |
CL | 19.644 |
T12 | 0.128 |
hERG | 0.019 |
Ames | 0.066 |
ROA | 0.265 |
SkinSen | 0.119 |
Carcinogencity | 0.038 |
EI | 0.036 |
Respiratory | 0.416 |
NR-Aromatase | 0.036 |
Antiviral | Yes |
Prediction | 0.883069 |