Chemoinformaics analysis of Dihydroachillene
Molecular Weight | 138.254 | nRot | 3 |
Heavy Atom Molecular Weight | 120.11 | nRig | 2 |
Exact Molecular Weight | 138.141 | nRing | 0 |
Solubility: LogS | -4.224 | nHRing | 0 |
Solubility: LogP | 4.177 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 28.7023 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.523 |
Synth | 3.171 |
Natural Product Likeliness | 1.285 |
NR-PPAR-gamma | 0.195 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.003 |
HIA | 0.005 |
CACO-2 | -4.272 |
MDCK | 0.0000176 |
BBB | 0.793 |
PPB | 0.7728 |
VDSS | 2.61 |
FU | 0.225056 |
CYP1A2-inh | 0.562 |
CYP1A2-sub | 0.36 |
CYP2c19-inh | 0.202 |
CYP2c19-sub | 0.932 |
CYP2c9-inh | 0.172 |
CYP2c9-sub | 0.622 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.568 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.495 |
CL | 11.857 |
T12 | 0.683 |
hERG | 0.005 |
Ames | 0.012 |
ROA | 0.052 |
SkinSen | 0.862 |
Carcinogencity | 0.668 |
EI | 0.987 |
Respiratory | 0.934 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.938926 |