Chemoinformaics analysis of Limonene Pinene
Molecular Weight | 148.589 | nRot | 1 |
Heavy Atom Molecular Weight | 139.517 | nRig | 2 |
Exact Molecular Weight | 148.029 | nRing | 0 |
Solubility: LogS | -0.389 | nHRing | 0 |
Solubility: LogP | 0.56 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 19.8051 |
nHD | 0 | BPOL | 12.1429 |
QED | 0.346 |
Synth | 2.967 |
Natural Product Likeliness | 1.584 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.457 |
MDCK | 0.00003 |
BBB | 0.983 |
PPB | 0.186115 |
VDSS | 0.811 |
FU | 0.81591 |
CYP1A2-inh | 0.468 |
CYP1A2-sub | 0.103 |
CYP2c19-inh | 0.065 |
CYP2c19-sub | 0.482 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.134 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.335 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.262 |
CL | 6.529 |
T12 | 0.843 |
hERG | 0.007 |
Ames | 0.008 |
ROA | 0.041 |
SkinSen | 0.918 |
Carcinogencity | 0.964 |
EI | 0.984 |
Respiratory | 0.19 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.578801 |