Chemoinformaics analysis of 2-Heptenoic acid
Molecular Weight | 128.171 | nRot | 4 |
Heavy Atom Molecular Weight | 116.075 | nRig | 2 |
Exact Molecular Weight | 128.084 | nRing | 0 |
Solubility: LogS | -1.397 | nHRing | 0 |
Solubility: LogP | 2.312 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 21.2955 |
nHD | 1 | BPOL | 12.9065 |
QED | 0.586 |
Synth | 2.525 |
Natural Product Likeliness | 1.777 |
NR-PPAR-gamma | 0.53 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.528 |
MDCK | 0.000063 |
BBB | 0.859 |
PPB | 0.717402 |
VDSS | 0.249 |
FU | 0.272517 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.167 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.138 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.943 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.199 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.047 |
CL | 9.049 |
T12 | 0.837 |
hERG | 0.005 |
Ames | 0.01 |
ROA | 0.04 |
SkinSen | 0.509 |
Carcinogencity | 0.17 |
EI | 0.995 |
Respiratory | 0.123 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.951486 |