Chemoinformaics analysis of [2,2-DIMETHYL-3-(2-METHYLPROP-1-ENYL)CYCLOPROPYL]METHANOL
Molecular Weight | 154.253 | nRot | 2 |
Heavy Atom Molecular Weight | 136.109 | nRig | 26 |
Exact Molecular Weight | 154.136 | nRing | 1 |
Solubility: LogS | -6.647 | nHRing | 0 |
Solubility: LogP | 7.163 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 29.5043 |
nHD | 1 | BPOL | 18.0577 |
QED | 0.387 |
Synth | 4.717 |
Natural Product Likeliness | 3.281 |
NR-PPAR-gamma | 0.096 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.419 |
Pgp-sub | 0 |
HIA | 0.017 |
CACO-2 | -5.011 |
MDCK | 0.00000742 |
BBB | 0.404 |
PPB | 0.993608 |
VDSS | 1.82 |
FU | 0.0156264 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.588 |
CYP2c19-inh | 0.08 |
CYP2c19-sub | 0.98 |
CYP2c9-inh | 0.096 |
CYP2c9-sub | 0.592 |
CYP2d6-inh | 0.071 |
CYP2d6-sub | 0.771 |
CYP3a4-inh | 0.185 |
CYP3a4-sub | 0.805 |
CL | 18.087 |
T12 | 0.021 |
hERG | 0.004 |
Ames | 0.018 |
ROA | 0.46 |
SkinSen | 0.014 |
Carcinogencity | 0.108 |
EI | 0.199 |
Respiratory | 0.97 |
NR-Aromatase | 0.633 |
Antiviral | No |
Prediction | 0.941674 |