Chemoinformaics analysis of (3S,5R,10S,13S,14S,17S)-4,4,10,13,14-PENTAMETHYL-17-[(2S)-6-METHYLHEPT-5-EN-2-YL]-2,3,5,6,7,11,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL
Molecular Weight | 426.729 | nRot | 4 |
Heavy Atom Molecular Weight | 376.329 | nRig | 11 |
Exact Molecular Weight | 426.386 | nRing | 4 |
Solubility: LogS | -1.629 | nHRing | 0 |
Solubility: LogP | 2.341 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 84.2417 |
nHD | 1 | BPOL | 50.1604 |
QED | 0.552 |
Synth | 1.463 |
Natural Product Likeliness | -1.06 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.007 |
HIA | 0.003 |
CACO-2 | -4.531 |
MDCK | 0.0000245 |
BBB | 0.956 |
PPB | 0.908183 |
VDSS | 0.903 |
FU | 0.0885084 |
CYP1A2-inh | 0.987 |
CYP1A2-sub | 0.931 |
CYP2c19-inh | 0.417 |
CYP2c19-sub | 0.377 |
CYP2c9-inh | 0.083 |
CYP2c9-sub | 0.475 |
CYP2d6-inh | 0.387 |
CYP2d6-sub | 0.887 |
CYP3a4-inh | 0.076 |
CYP3a4-sub | 0.336 |
CL | 4.935 |
T12 | 0.401 |
hERG | 0.079 |
Ames | 0.824 |
ROA | 0.293 |
SkinSen | 0.542 |
Carcinogencity | 0.714 |
EI | 0.989 |
Respiratory | 0.937 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.591074 |