Chemoinformaics analysis of Longiborneol acetate
Molecular Weight | 264.409 | nRot | 1 |
Heavy Atom Molecular Weight | 236.185 | nRig | 14 |
Exact Molecular Weight | 264.209 | nRing | 3 |
Solubility: LogS | -5.301 | nHRing | 0 |
Solubility: LogP | 4.935 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 48.6642 |
nHD | 0 | BPOL | 30.6938 |
QED | 0.664 |
Synth | 5.048 |
Natural Product Likeliness | 2.643 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.978 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.786 |
MDCK | 0.0000198 |
BBB | 0.123 |
PPB | 0.92763 |
VDSS | 1.248 |
FU | 0.104039 |
CYP1A2-inh | 0.15 |
CYP1A2-sub | 0.265 |
CYP2c19-inh | 0.131 |
CYP2c19-sub | 0.939 |
CYP2c9-inh | 0.183 |
CYP2c9-sub | 0.15 |
CYP2d6-inh | 0.127 |
CYP2d6-sub | 0.217 |
CYP3a4-inh | 0.525 |
CYP3a4-sub | 0.541 |
CL | 6.91 |
T12 | 0.128 |
hERG | 0.109 |
Ames | 0.011 |
ROA | 0.257 |
SkinSen | 0.749 |
Carcinogencity | 0.098 |
EI | 0.323 |
Respiratory | 0.951 |
NR-Aromatase | 0.069 |
Antiviral | Yes |
Prediction | 0.630398 |