Chemoinformaics analysis of Pterocarptriol
Molecular Weight | 256.386 | nRot | 1 |
Heavy Atom Molecular Weight | 228.162 | nRig | 11 |
Exact Molecular Weight | 256.204 | nRing | 2 |
Solubility: LogS | -1.955 | nHRing | 0 |
Solubility: LogP | 1.73 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 46.1262 |
nHD | 3 | BPOL | 28.0898 |
QED | 0.673 |
Synth | 4.347 |
Natural Product Likeliness | 2.832 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.906 |
HIA | 0.008 |
CACO-2 | -4.687 |
MDCK | 0.00000872 |
BBB | 0.303 |
PPB | 0.677237 |
VDSS | 1.044 |
FU | 0.335991 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.36 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.855 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.281 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.081 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.257 |
CL | 5.335 |
T12 | 0.518 |
hERG | 0.028 |
Ames | 0.005 |
ROA | 0.009 |
SkinSen | 0.631 |
Carcinogencity | 0.061 |
EI | 0.977 |
Respiratory | 0.329 |
NR-Aromatase | 0.039 |
Antiviral | Yes |
Prediction | 0.861031 |