Chemoinformaics analysis of 3-[(E)-2-[(1S,4AS,8AS)-5,5,8A-TRIMETHYL-2-METHYLIDENE-3,4,4A,6,7,8-HEXAHYDRO-1H-NAPHTHALEN-1-YL]ETHENYL]FURAN
Molecular Weight | 284.443 | nRot | 2 |
Heavy Atom Molecular Weight | 256.219 | nRig | 12 |
Exact Molecular Weight | 284.214 | nRing | 3 |
Solubility: LogS | -5.036 | nHRing | 1 |
Solubility: LogP | 5.177 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 1 | No. of Arom Bond | 5 |
nHA | 1 | APOL | 52.8722 |
nHD | 0 | BPOL | 29.8258 |
QED | 0.569 |
Synth | 4.747 |
Natural Product Likeliness | 0.428 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.579 |
MDCK | 0.0000166 |
BBB | 0.814 |
PPB | 0.797473 |
VDSS | 1.342 |
FU | 0.189973 |
CYP1A2-inh | 0.155 |
CYP1A2-sub | 0.637 |
CYP2c19-inh | 0.211 |
CYP2c19-sub | 0.766 |
CYP2c9-inh | 0.227 |
CYP2c9-sub | 0.545 |
CYP2d6-inh | 0.318 |
CYP2d6-sub | 0.574 |
CYP3a4-inh | 0.296 |
CYP3a4-sub | 0.12 |
CL | 3.801 |
T12 | 0.076 |
hERG | 0.024 |
Ames | 0.007 |
ROA | 0.012 |
SkinSen | 0.048 |
Carcinogencity | 0.75 |
EI | 0.967 |
Respiratory | 0.796 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.809083 |