Chemoinformaics analysis of alpha-Neocallitropsene
Molecular Weight | 220.356 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 39 |
Exact Molecular Weight | 220.183 | nRing | 3 |
Solubility: LogS | -5.141 | nHRing | 0 |
Solubility: LogP | 4.04 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.855 |
nHD | 0 | BPOL | 24.945 |
QED | 0.204 |
Synth | 7.849 |
Natural Product Likeliness | 2.432 |
NR-PPAR-gamma | 0.778 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.126 |
HIA | 0.184 |
CACO-2 | -5.266 |
MDCK | 0.0000198 |
BBB | 0.86 |
PPB | 0.827567 |
VDSS | 1.974 |
FU | 0.0766201 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.994 |
CYP2c19-inh | 0.802 |
CYP2c19-sub | 0.546 |
CYP2c9-inh | 0.952 |
CYP2c9-sub | 0.004 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.023 |
CYP3a4-inh | 0.948 |
CYP3a4-sub | 0.949 |
CL | 5.739 |
T12 | 0.024 |
hERG | 0.176 |
Ames | 0.765 |
ROA | 0.999 |
SkinSen | 0.029 |
Carcinogencity | 0.969 |
EI | 0.018 |
Respiratory | 0.974 |
NR-Aromatase | 0.569 |
Antiviral | Yes |
Prediction | 0.851209 |