Chemoinformaics analysis of Cyasterone
Molecular Weight | 520.663 | nRot | 4 |
Heavy Atom Molecular Weight | 476.311 | nRig | 27 |
Exact Molecular Weight | 520.304 | nRing | 5 |
Solubility: LogS | -3.236 | nHRing | 1 |
Solubility: LogP | 1.686 | No. of Aliphatic Rings | 5 |
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 | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 84.1849 |
nHD | 5 | BPOL | 47.6131 |
QED | 0.28 |
Synth | 5.719 |
Natural Product Likeliness | 3.33 |
NR-PPAR-gamma | 0.675 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.187 |
HIA | 0.741 |
CACO-2 | -4.923 |
MDCK | 0.0000656 |
BBB | 0.92 |
PPB | 0.713024 |
VDSS | 1.162 |
FU | 0.199981 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.338 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.829 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.12 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.108 |
CYP3a4-inh | 0.183 |
CYP3a4-sub | 0.895 |
CL | 3.517 |
T12 | 0.121 |
hERG | 0.016 |
Ames | 0.042 |
ROA | 0.881 |
SkinSen | 0.015 |
Carcinogencity | 0.037 |
EI | 0.006 |
Respiratory | 0.576 |
NR-Aromatase | 0.737 |
Antiviral | Yes |
Prediction | 0.6954 |