Chemoinformaics analysis of TURPENTINE
Molecular Weight | 276.285 | nRot | 8 |
Heavy Atom Molecular Weight | 256.125 | nRig | 3 |
Exact Molecular Weight | 276.121 | nRing | 0 |
Solubility: LogS | -1.462 | nHRing | 0 |
Solubility: LogP | 1.395 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 38.9899 |
nHD | 1 | BPOL | 27.8761 |
QED | 0.499 |
Synth | 2.415 |
Natural Product Likeliness | 0.633 |
NR-PPAR-gamma | 0.026 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.141 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.575 |
MDCK | 0.000206417 |
BBB | 0.946 |
PPB | 0.154123 |
VDSS | 0.373 |
FU | 0.687353 |
CYP1A2-inh | 0.746 |
CYP1A2-sub | 0.107 |
CYP2c19-inh | 0.689 |
CYP2c19-sub | 0.421 |
CYP2c9-inh | 0.099 |
CYP2c9-sub | 0.117 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.107 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.347 |
CL | 8.641 |
T12 | 0.633 |
hERG | 0.175 |
Ames | 0.04 |
ROA | 0.001 |
SkinSen | 0.051 |
Carcinogencity | 0.029 |
EI | 0.863 |
Respiratory | 0.01 |
NR-Aromatase | 0.047 |
Antiviral | Yes |
Prediction | 0.681766 |