Chemoinformaics analysis of 3?-Hydroxy stigmasta-5-en-7-one
Molecular Weight | 428.701 | nRot | 6 |
Heavy Atom Molecular Weight | 380.317 | nRig | 21 |
Exact Molecular Weight | 428.365 | nRing | 4 |
Solubility: LogS | -6.441 | nHRing | 0 |
Solubility: LogP | 6.267 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | 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 | 82.0401 |
nHD | 1 | BPOL | 49.0219 |
QED | 0.485 |
Synth | 4.535 |
Natural Product Likeliness | 2.765 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.982 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.859 |
MDCK | 0.0000141 |
BBB | 0.699 |
PPB | 0.996569 |
VDSS | 1.231 |
FU | 0.0144477 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.672 |
CYP2c19-inh | 0.138 |
CYP2c19-sub | 0.975 |
CYP2c9-inh | 0.159 |
CYP2c9-sub | 0.265 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.391 |
CYP3a4-inh | 0.37 |
CYP3a4-sub | 0.905 |
CL | 17.831 |
T12 | 0.03 |
hERG | 0.235 |
Ames | 0.028 |
ROA | 0.055 |
SkinSen | 0.233 |
Carcinogencity | 0.042 |
EI | 0.009 |
Respiratory | 0.899 |
NR-Aromatase | 0.015 |
Antiviral | No |
Prediction | 0.681305 |