Chemoinformaics analysis of PITHECOLOBINE
Molecular Weight | 382.637 | nRot | 8 |
Heavy Atom Molecular Weight | 336.269 | nRig | 18 |
Exact Molecular Weight | 382.367 | nRing | 1 |
Solubility: LogS | -1.961 | nHRing | 1 |
Solubility: LogP | 2.505 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 3 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 72.6145 |
nHD | 4 | BPOL | 49.2955 |
QED | 0.486 |
Synth | 3.572 |
Natural Product Likeliness | 0.791 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.015 |
Pgp-sub | 1 |
HIA | 0.733 |
CACO-2 | -5.739 |
MDCK | 0.00000157 |
BBB | 0.161 |
PPB | 0.569133 |
VDSS | 0.746 |
FU | 0.676129 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.065 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.576 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.011 |
CYP2d6-inh | 0.445 |
CYP2d6-sub | 0.602 |
CYP3a4-inh | 0.04 |
CYP3a4-sub | 0.42 |
CL | 5.779 |
T12 | 0.14 |
hERG | 0.194 |
Ames | 0.011 |
ROA | 0.301 |
SkinSen | 0.965 |
Carcinogencity | 0.014 |
EI | 0.011 |
Respiratory | 0.935 |
NR-Aromatase | 0.018 |
Antiviral | Yes |
Prediction | 0.714084 |