Chemoinformaics analysis of (-)-Isolongifolol
Molecular Weight | 222.372 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 222.198 | nRing | 3 |
Solubility: LogS | -4.735 | nHRing | 0 |
Solubility: LogP | 4.955 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 43.1886 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.72 |
Synth | 5.248 |
Natural Product Likeliness | 2.744 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.465 |
MDCK | 0.000015 |
BBB | 0.509 |
PPB | 0.916262 |
VDSS | 1.28 |
FU | 0.0680498 |
CYP1A2-inh | 0.458 |
CYP1A2-sub | 0.556 |
CYP2c19-inh | 0.193 |
CYP2c19-sub | 0.828 |
CYP2c9-inh | 0.284 |
CYP2c9-sub | 0.584 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.585 |
CYP3a4-inh | 0.139 |
CYP3a4-sub | 0.28 |
CL | 8.517 |
T12 | 0.222 |
hERG | 0.146 |
Ames | 0.007 |
ROA | 0.327 |
SkinSen | 0.925 |
Carcinogencity | 0.12 |
EI | 0.959 |
Respiratory | 0.967 |
NR-Aromatase | 0.037 |
Antiviral | Yes |
Prediction | 0.883539 |