Chemoinformaics analysis of Naphtho(1,2-b)furan-2(3H)-one, 4-(acetyloxy)decahydro-6-hydroxy-5a-methyl-3,9-bis(methylene)-, (3aR,4R,5aR,6R,9aS,9bR)-
Molecular Weight | 306.358 | nRot | 1 |
Heavy Atom Molecular Weight | 284.182 | nRig | 19 |
Exact Molecular Weight | 306.147 | nRing | 3 |
Solubility: LogS | -2.721 | nHRing | 1 |
Solubility: LogP | 1.272 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 47.0694 |
nHD | 1 | BPOL | 27.2786 |
QED | 0.454 |
Synth | 4.595 |
Natural Product Likeliness | 3.628 |
NR-PPAR-gamma | 0.02 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.029 |
CACO-2 | -4.834 |
MDCK | 0.0000962 |
BBB | 0.773 |
PPB | 0.543942 |
VDSS | 0.822 |
FU | 0.56391 |
CYP1A2-inh | 0.104 |
CYP1A2-sub | 0.062 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.282 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.085 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.106 |
CYP3a4-inh | 0.093 |
CYP3a4-sub | 0.221 |
CL | 4.736 |
T12 | 0.751 |
hERG | 0.088 |
Ames | 0.226 |
ROA | 0.937 |
SkinSen | 0.35 |
Carcinogencity | 0.079 |
EI | 0.121 |
Respiratory | 0.961 |
NR-Aromatase | 0.835 |
Antiviral | Yes |
Prediction | 0.814255 |