Chemoinformaics analysis of (3S,5R,10S,13R,14S,17R)-17-[(2R)-5,6-DIMETHYLHEPT-5-EN-2-YL]-4,4,10,13,14-PENTAMETHYL-2,3,5,6,7,8,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL
Molecular Weight | 440.756 | nRot | 4 |
Heavy Atom Molecular Weight | 388.34 | nRig | 1 |
Exact Molecular Weight | 440.402 | nRing | 4 |
Solubility: LogS | -1.245 | nHRing | 0 |
Solubility: LogP | 1.875 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 87.2452 |
nHD | 1 | BPOL | 52.1668 |
QED | 0.567 |
Synth | 1.436 |
Natural Product Likeliness | 0.734 |
NR-PPAR-gamma | 0.639 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0.002 |
HIA | 0.007 |
CACO-2 | -4.721 |
MDCK | 0.0000343 |
BBB | 0.878 |
PPB | 0.711412 |
VDSS | 0.245 |
FU | 0.372132 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.425 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.408 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.948 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.221 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.046 |
CL | 5.645 |
T12 | 0.798 |
hERG | 0.012 |
Ames | 0.008 |
ROA | 0.13 |
SkinSen | 0.208 |
Carcinogencity | 0.213 |
EI | 0.991 |
Respiratory | 0.11 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.549733 |