Chemoinformaics analysis of [(1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-3A-(HYDROXYMETHYL)-5A,5B,8,8,11A-PENTAMETHYL-1-PROP-1-EN-2-YL-1,2,3,4,5,6,7,7A,9,10,11,11B,12,13,13A,13B-HEXADECAHYDROCYCLOPENTA[A]CHRYSEN-9-YL] ACETATE
Molecular Weight | 484.765 | nRot | 3 |
Heavy Atom Molecular Weight | 432.349 | nRig | 27 |
Exact Molecular Weight | 484.392 | nRing | 5 |
Solubility: LogS | -6.431 | nHRing | 0 |
Solubility: LogP | 6.59 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 90.5192 |
nHD | 1 | BPOL | 54.7708 |
QED | 0.332 |
Synth | 4.787 |
Natural Product Likeliness | 3.149 |
NR-PPAR-gamma | 0.042 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.051 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -4.967 |
MDCK | 0.000012 |
BBB | 0.728 |
PPB | 0.990438 |
VDSS | 1.084 |
FU | 0.0201646 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.208 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.951 |
CYP2c9-inh | 0.105 |
CYP2c9-sub | 0.193 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.743 |
CYP3a4-inh | 0.267 |
CYP3a4-sub | 0.571 |
CL | 7.197 |
T12 | 0.014 |
hERG | 0.025 |
Ames | 0.011 |
ROA | 0.125 |
SkinSen | 0.026 |
Carcinogencity | 0.011 |
EI | 0.017 |
Respiratory | 0.805 |
NR-Aromatase | 0.653 |
Antiviral | No |
Prediction | 0.649818 |