Chemoinformaics analysis of Heptane
Molecular Weight | 100.205 | nRot | 4 |
Heavy Atom Molecular Weight | 84.077 | nRig | 22 |
Exact Molecular Weight | 100.125 | nRing | 0 |
Solubility: LogS | -5.278 | nHRing | 0 |
Solubility: LogP | 3.198 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 22.3587 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.687 |
Synth | 2.136 |
Natural Product Likeliness | 0.003 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.726 |
MDCK | 0.0000331 |
BBB | 0.775 |
PPB | 0.974559 |
VDSS | 0.702 |
FU | 0.0168093 |
CYP1A2-inh | 0.988 |
CYP1A2-sub | 0.326 |
CYP2c19-inh | 0.944 |
CYP2c19-sub | 0.136 |
CYP2c9-inh | 0.616 |
CYP2c9-sub | 0.902 |
CYP2d6-inh | 0.967 |
CYP2d6-sub | 0.937 |
CYP3a4-inh | 0.944 |
CYP3a4-sub | 0.205 |
CL | 10.251 |
T12 | 0.211 |
hERG | 0.098 |
Ames | 0.942 |
ROA | 0.111 |
SkinSen | 0.602 |
Carcinogencity | 0.929 |
EI | 0.854 |
Respiratory | 0.731 |
NR-Aromatase | 0.229 |
Antiviral | No |
Prediction | 0.954439 |