Chemoinformaics analysis of 1-PENTANOL
Molecular Weight | 88.15 | nRot | 3 |
Heavy Atom Molecular Weight | 76.054 | nRig | 0 |
Exact Molecular Weight | 88.0888 | nRing | 0 |
Solubility: LogS | -0.75 | nHRing | 0 |
Solubility: LogP | 1.379 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | 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 | 5 | 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 | 17.1535 |
nHD | 1 | BPOL | 12.0385 |
QED | 0.513 |
Synth | 1.566 |
Natural Product Likeliness | 1.073 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.07 |
HIA | 0.004 |
CACO-2 | -4.143 |
MDCK | 0.0000283 |
BBB | 0.99 |
PPB | 0.320315 |
VDSS | 0.937 |
FU | 0.679589 |
CYP1A2-inh | 0.494 |
CYP1A2-sub | 0.817 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.488 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.434 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.134 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.146 |
CL | 8.981 |
T12 | 0.798 |
hERG | 0.032 |
Ames | 0.009 |
ROA | 0.129 |
SkinSen | 0.478 |
Carcinogencity | 0.311 |
EI | 0.993 |
Respiratory | 0.045 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.949833 |