Chemoinformaics analysis of Nimbinene
Molecular Weight | 482.573 | nRot | 4 |
Heavy Atom Molecular Weight | 448.301 | nRig | 27 |
Exact Molecular Weight | 482.23 | nRing | 5 |
Solubility: LogS | -5.043 | nHRing | 2 |
Solubility: LogP | 3.141 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 7 | No. of Arom Bond | 5 |
nHA | 7 | APOL | 75.045 |
nHD | 0 | BPOL | 43.657 |
QED | 0.46 |
Synth | 5.185 |
Natural Product Likeliness | 2.772 |
NR-PPAR-gamma | 0.633 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0.991 |
HIA | 0.572 |
CACO-2 | -4.967 |
MDCK | 0.000051 |
BBB | 0.94 |
PPB | 0.907085 |
VDSS | 2.636 |
FU | 0.0808734 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.193 |
CYP2c19-inh | 0.262 |
CYP2c19-sub | 0.789 |
CYP2c9-inh | 0.45 |
CYP2c9-sub | 0.047 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.183 |
CYP3a4-inh | 0.818 |
CYP3a4-sub | 0.734 |
CL | 16.93 |
T12 | 0.054 |
hERG | 0.005 |
Ames | 0.008 |
ROA | 0.991 |
SkinSen | 0.024 |
Carcinogencity | 0.391 |
EI | 0.019 |
Respiratory | 0.971 |
NR-Aromatase | 0.205 |
Antiviral | Yes |
Prediction | 0.818868 |