Chemoinformaics analysis of (3AR,4AS,5S,5AR,6AR)-5A-METHYL-3-METHYLIDENE-5-(3-OXOBUTYL)-3A,4,4A,5,6,6A-HEXAHYDROCYCLOPROPA[F][1]BENZOFURAN-2-ONE
Molecular Weight | 248.322 | nRot | 3 |
Heavy Atom Molecular Weight | 228.162 | nRig | 19 |
Exact Molecular Weight | 248.141 | nRing | 3 |
Solubility: LogS | -4.762 | nHRing | 1 |
Solubility: LogP | 3.743 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 40.7919 |
nHD | 0 | BPOL | 23.5361 |
QED | 0.655 |
Synth | 2.438 |
Natural Product Likeliness | 1.376 |
NR-PPAR-gamma | 0.971 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.412 |
Pgp-sub | 0 |
HIA | 0.022 |
CACO-2 | -4.952 |
MDCK | 0.0000101 |
BBB | 0.108 |
PPB | 0.990668 |
VDSS | 0.487 |
FU | 0.00949059 |
CYP1A2-inh | 0.926 |
CYP1A2-sub | 0.079 |
CYP2c19-inh | 0.085 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.542 |
CYP2c9-sub | 0.221 |
CYP2d6-inh | 0.334 |
CYP2d6-sub | 0.164 |
CYP3a4-inh | 0.457 |
CYP3a4-sub | 0.123 |
CL | 1.993 |
T12 | 0.176 |
hERG | 0.007 |
Ames | 0.807 |
ROA | 0.031 |
SkinSen | 0.535 |
Carcinogencity | 0.824 |
EI | 0.961 |
Respiratory | 0.081 |
NR-Aromatase | 0.297 |
Antiviral | Yes |
Prediction | 0.861817 |