Chemoinformaics analysis of (2Z,7Z)-3,7-DIMETHYL-10-PROPAN-2-YLCYCLODECA-2,7-DIEN-1-OL
Molecular Weight | 222.372 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 10 |
Exact Molecular Weight | 222.198 | nRing | 1 |
Solubility: LogS | -3.823 | nHRing | 0 |
Solubility: LogP | 5.037 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
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 | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
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 | 0.663 |
Synth | 4.076 |
Natural Product Likeliness | 2.227 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.003 |
HIA | 0.007 |
CACO-2 | -4.315 |
MDCK | 0.0000146 |
BBB | 0.49 |
PPB | 0.966651 |
VDSS | 3.231 |
FU | 0.0350523 |
CYP1A2-inh | 0.345 |
CYP1A2-sub | 0.422 |
CYP2c19-inh | 0.154 |
CYP2c19-sub | 0.774 |
CYP2c9-inh | 0.495 |
CYP2c9-sub | 0.931 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.171 |
CYP3a4-inh | 0.071 |
CYP3a4-sub | 0.351 |
CL | 9.338 |
T12 | 0.18 |
hERG | 0.016 |
Ames | 0.008 |
ROA | 0.028 |
SkinSen | 0.078 |
Carcinogencity | 0.403 |
EI | 0.291 |
Respiratory | 0.023 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.823841 |