Chemoinformaics analysis of citronellol
Molecular Weight | 156.269 | nRot | 5 |
Heavy Atom Molecular Weight | 136.109 | nRig | 1 |
Exact Molecular Weight | 156.151 | nRing | 0 |
Solubility: LogS | -3.002 | nHRing | 0 |
Solubility: LogP | 3.481 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 30.8379 |
nHD | 1 | BPOL | 20.0641 |
QED | 0.607 |
Synth | 2.899 |
Natural Product Likeliness | 2.504 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.006 |
HIA | 0.005 |
CACO-2 | -4.252 |
MDCK | 0.0000198 |
BBB | 0.948 |
PPB | 0.934784 |
VDSS | 2.272 |
FU | 0.0641479 |
CYP1A2-inh | 0.65 |
CYP1A2-sub | 0.427 |
CYP2c19-inh | 0.092 |
CYP2c19-sub | 0.604 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.765 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.115 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.162 |
CL | 12.891 |
T12 | 0.593 |
hERG | 0.018 |
Ames | 0.004 |
ROA | 0.01 |
SkinSen | 0.857 |
Carcinogencity | 0.224 |
EI | 0.985 |
Respiratory | 0.045 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.92495 |