Chemoinformaics analysis of DL-Borneol
Molecular Weight | 154.253 | nRot | 0 |
Heavy Atom Molecular Weight | 136.109 | nRig | 7 |
Exact Molecular Weight | 154.136 | nRing | 2 |
Solubility: LogS | -1.902 | nHRing | 0 |
Solubility: LogP | 2.123 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 29 | 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 | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 29.5043 |
nHD | 1 | BPOL | 18.0577 |
QED | 0.538 |
Synth | 1.382 |
Natural Product Likeliness | -0.574 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.003 |
HIA | 0.003 |
CACO-2 | -4.315 |
MDCK | 0.0000279 |
BBB | 0.634 |
PPB | 0.823652 |
VDSS | 0.818 |
FU | 0.208954 |
CYP1A2-inh | 0.96 |
CYP1A2-sub | 0.931 |
CYP2c19-inh | 0.893 |
CYP2c19-sub | 0.509 |
CYP2c9-inh | 0.263 |
CYP2c9-sub | 0.526 |
CYP2d6-inh | 0.047 |
CYP2d6-sub | 0.664 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.308 |
CL | 6.597 |
T12 | 0.761 |
hERG | 0.035 |
Ames | 0.104 |
ROA | 0.051 |
SkinSen | 0.33 |
Carcinogencity | 0.507 |
EI | 0.996 |
Respiratory | 0.049 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.933817 |