Chemoinformaics analysis of (3S,3AS,5AR,7S,9AR,9BS)-3-[(6S)-6-HYDROXY-6,10-DIMETHYLUNDECAN-2-YL]-3A,6,6,9A-TETRAMETHYL-1,2,3,4,5,5A,7,8,9,9B-DECAHYDROCYCLOPENTA[A]NAPHTHALEN-7-OL
Molecular Weight | 448.776 | nRot | 9 |
Heavy Atom Molecular Weight | 392.328 | nRig | 69 |
Exact Molecular Weight | 448.428 | nRing | 3 |
Solubility: LogS | -0.769 | nHRing | 0 |
Solubility: LogP | -1.959 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 89.0444 |
nHD | 2 | BPOL | 56.1796 |
QED | 0.039 |
Synth | 5.976 |
Natural Product Likeliness | 1.851 |
NR-PPAR-gamma | 0.892 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.863 |
Pgp-sub | 0.051 |
HIA | 1 |
CACO-2 | -6.224 |
MDCK | 0.00156316 |
BBB | 0.163 |
PPB | 0.32613 |
VDSS | -0.927 |
FU | 0.167604 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.007 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.017 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.039 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0 |
CL | -1.054 |
T12 | 0.005 |
hERG | 0.001 |
Ames | 0.046 |
ROA | 0.395 |
SkinSen | 0 |
Carcinogencity | 0.012 |
EI | 0 |
Respiratory | 0.003 |
NR-Aromatase | 0.647 |
Antiviral | No |
Prediction | 0.700455 |