Chemoinformaics analysis of 3-Nonanol
Molecular Weight | 144.258 | nRot | 6 |
Heavy Atom Molecular Weight | 124.098 | nRig | 0 |
Exact Molecular Weight | 144.151 | nRing | 0 |
Solubility: LogS | -2.401 | nHRing | 0 |
Solubility: LogP | 3.31 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 9 | 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 | 29.1679 |
nHD | 1 | BPOL | 20.0641 |
QED | 0.568 |
Synth | 2.317 |
Natural Product Likeliness | 1.393 |
NR-PPAR-gamma | 0.077 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.872 |
HIA | 0.005 |
CACO-2 | -4.288 |
MDCK | 0.0000261 |
BBB | 0.948 |
PPB | 0.791587 |
VDSS | 1.254 |
FU | 0.239455 |
CYP1A2-inh | 0.672 |
CYP1A2-sub | 0.884 |
CYP2c19-inh | 0.154 |
CYP2c19-sub | 0.678 |
CYP2c9-inh | 0.135 |
CYP2c9-sub | 0.683 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.18 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.145 |
CL | 11.574 |
T12 | 0.588 |
hERG | 0.032 |
Ames | 0.008 |
ROA | 0.024 |
SkinSen | 0.561 |
Carcinogencity | 0.065 |
EI | 0.99 |
Respiratory | 0.382 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.93515 |