Chemoinformaics analysis of Picrasidine O
Molecular Weight | 280.283 | nRot | 1 |
Heavy Atom Molecular Weight | 268.187 | nRig | 21 |
Exact Molecular Weight | 280.085 | nRing | 4 |
Solubility: LogS | -4.084 | nHRing | 3 |
Solubility: LogP | 1.889 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 16 |
No. of Oxygen atom | 3 | No. of Arom Bond | 18 |
nHA | 5 | APOL | 39.3275 |
nHD | 0 | BPOL | 18.9305 |
QED | 0.499 |
Synth | 2.821 |
Natural Product Likeliness | 0.02 |
NR-PPAR-gamma | 0.03 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.008 |
HIA | 0.01 |
CACO-2 | -4.817 |
MDCK | 0.0000305 |
BBB | 0.849 |
PPB | 0.846345 |
VDSS | 0.807 |
FU | 0.047111 |
CYP1A2-inh | 0.944 |
CYP1A2-sub | 0.933 |
CYP2c19-inh | 0.607 |
CYP2c19-sub | 0.758 |
CYP2c9-inh | 0.433 |
CYP2c9-sub | 0.794 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.453 |
CYP3a4-inh | 0.266 |
CYP3a4-sub | 0.223 |
CL | 3.846 |
T12 | 0.497 |
hERG | 0.027 |
Ames | 0.955 |
ROA | 0.118 |
SkinSen | 0.042 |
Carcinogencity | 0.967 |
EI | 0.335 |
Respiratory | 0.439 |
NR-Aromatase | 0.149 |
Antiviral | Yes |
Prediction | 0.65342 |