Chemoinformaics analysis of PILOSANOL C
Molecular Weight | 526.538 | nRot | 7 |
Heavy Atom Molecular Weight | 496.298 | nRig | 24 |
Exact Molecular Weight | 526.184 | nRing | 4 |
Solubility: LogS | -3.265 | nHRing | 1 |
Solubility: LogP | 4.436 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 3 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 10 | No. of Arom Bond | 18 |
nHA | 10 | APOL | 74.7838 |
nHD | 7 | BPOL | 34.4362 |
QED | 0.177 |
Synth | 4.013 |
Natural Product Likeliness | 1.967 |
NR-PPAR-gamma | 0.875 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.172 |
Pgp-sub | 0.043 |
HIA | 0.594 |
CACO-2 | -6.335 |
MDCK | 0.00000708 |
BBB | 0.002 |
PPB | 0.950917 |
VDSS | 0.428 |
FU | 0.0469636 |
CYP1A2-inh | 0.04 |
CYP1A2-sub | 0.858 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.619 |
CYP2c9-sub | 0.663 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.21 |
CYP3a4-inh | 0.077 |
CYP3a4-sub | 0.346 |
CL | 10.49 |
T12 | 0.72 |
hERG | 0.102 |
Ames | 0.129 |
ROA | 0.206 |
SkinSen | 0.959 |
Carcinogencity | 0.027 |
EI | 0.902 |
Respiratory | 0.028 |
NR-Aromatase | 0.651 |
Antiviral | Yes |
Prediction | 0.898561 |