Chemoinformaics analysis of 9,19-Cyclolanostan-3-ol
Molecular Weight | 428.745 | nRot | 5 |
Heavy Atom Molecular Weight | 376.329 | nRig | 22 |
Exact Molecular Weight | 428.402 | nRing | 5 |
Solubility: LogS | -6.513 | nHRing | 0 |
Solubility: LogP | 8.357 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 83 | 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 | 5 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 85.5752 |
nHD | 1 | BPOL | 52.1668 |
QED | 0.467 |
Synth | 5.253 |
Natural Product Likeliness | 2.876 |
NR-PPAR-gamma | 0.082 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.016 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.963 |
MDCK | 0.0000118 |
BBB | 0.181 |
PPB | 0.958692 |
VDSS | 1.434 |
FU | 0.0145501 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.175 |
CYP2c19-inh | 0.101 |
CYP2c19-sub | 0.949 |
CYP2c9-inh | 0.171 |
CYP2c9-sub | 0.253 |
CYP2d6-inh | 0.131 |
CYP2d6-sub | 0.188 |
CYP3a4-inh | 0.736 |
CYP3a4-sub | 0.549 |
CL | 9.491 |
T12 | 0.026 |
hERG | 0.756 |
Ames | 0.003 |
ROA | 0.084 |
SkinSen | 0.95 |
Carcinogencity | 0.105 |
EI | 0.413 |
Respiratory | 0.897 |
NR-Aromatase | 0.275 |
Antiviral | No |
Prediction | 0.671074 |