Chemoinformaics analysis of iso-longifolol
Molecular Weight | 264.409 | nRot | 2 |
Heavy Atom Molecular Weight | 236.185 | nRig | 14 |
Exact Molecular Weight | 264.209 | nRing | 3 |
Solubility: LogS | -5.689 | nHRing | 0 |
Solubility: LogP | 4.877 | 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 | 0.704 |
Synth | 5.151 |
Natural Product Likeliness | 2.421 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.666 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.751 |
MDCK | 0.0000179 |
BBB | 0.84 |
PPB | 0.937958 |
VDSS | 1.017 |
FU | 0.0909746 |
CYP1A2-inh | 0.227 |
CYP1A2-sub | 0.364 |
CYP2c19-inh | 0.196 |
CYP2c19-sub | 0.899 |
CYP2c9-inh | 0.298 |
CYP2c9-sub | 0.434 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.461 |
CYP3a4-inh | 0.165 |
CYP3a4-sub | 0.322 |
CL | 6.36 |
T12 | 0.11 |
hERG | 0.024 |
Ames | 0.028 |
ROA | 0.16 |
SkinSen | 0.309 |
Carcinogencity | 0.051 |
EI | 0.039 |
Respiratory | 0.74 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.590522 |