Chemoinformaics analysis of 2,4-Heptadienol
Molecular Weight | 112.172 | nRot | 3 |
Heavy Atom Molecular Weight | 100.076 | nRig | 0 |
Exact Molecular Weight | 112.089 | nRing | 0 |
Solubility: LogS | -6.923 | nHRing | 0 |
Solubility: LogP | 7.565 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | 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 | 20.4935 |
nHD | 1 | BPOL | 12.0385 |
QED | 0.373 |
Synth | 1.125 |
Natural Product Likeliness | 0.175 |
NR-PPAR-gamma | 0.076 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.668 |
MDCK | 0.0000102 |
BBB | 0.208 |
PPB | 0.980708 |
VDSS | 3.591 |
FU | 0.0171771 |
CYP1A2-inh | 0.56 |
CYP1A2-sub | 0.206 |
CYP2c19-inh | 0.48 |
CYP2c19-sub | 0.132 |
CYP2c9-inh | 0.152 |
CYP2c9-sub | 0.939 |
CYP2d6-inh | 0.177 |
CYP2d6-sub | 0.072 |
CYP3a4-inh | 0.197 |
CYP3a4-sub | 0.059 |
CL | 4.711 |
T12 | 0.098 |
hERG | 0.194 |
Ames | 0.007 |
ROA | 0.041 |
SkinSen | 0.943 |
Carcinogencity | 0.042 |
EI | 0.95 |
Respiratory | 0.549 |
NR-Aromatase | 0.024 |
Antiviral | No |
Prediction | 0.955708 |