Chemoinformaics analysis of Dec-4-ene-1,9-diol
Molecular Weight | 172.268 | nRot | 7 |
Heavy Atom Molecular Weight | 152.108 | nRig | 1 |
Exact Molecular Weight | 172.146 | nRing | 0 |
Solubility: LogS | -0.94 | nHRing | 0 |
Solubility: LogP | 1.669 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 31.6399 |
nHD | 2 | BPOL | 20.0641 |
QED | 0.454 |
Synth | 2.946 |
Natural Product Likeliness | 2.039 |
NR-PPAR-gamma | 0.089 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.247 |
HIA | 0.011 |
CACO-2 | -4.291 |
MDCK | 0.0000754 |
BBB | 0.66 |
PPB | 0.451972 |
VDSS | 1.368 |
FU | 0.506687 |
CYP1A2-inh | 0.114 |
CYP1A2-sub | 0.556 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.17 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.858 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.143 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.105 |
CL | 10.178 |
T12 | 0.816 |
hERG | 0.015 |
Ames | 0.009 |
ROA | 0.006 |
SkinSen | 0.818 |
Carcinogencity | 0.26 |
EI | 0.988 |
Respiratory | 0.022 |
NR-Aromatase | 0.018 |
Antiviral | No |
Prediction | 0.920474 |