Chemoinformaics analysis of Valerenal
Molecular Weight | 218.34 | nRot | 2 |
Heavy Atom Molecular Weight | 196.164 | nRig | 12 |
Exact Molecular Weight | 218.167 | nRing | 2 |
Solubility: LogS | -4.259 | nHRing | 0 |
Solubility: LogP | 3.656 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.5214 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.39 |
Synth | 4.286 |
Natural Product Likeliness | 2.701 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.145 |
CACO-2 | -4.513 |
MDCK | 0.0000203 |
BBB | 0.968 |
PPB | 0.961482 |
VDSS | 3.658 |
FU | 0.025423 |
CYP1A2-inh | 0.609 |
CYP1A2-sub | 0.905 |
CYP2c19-inh | 0.688 |
CYP2c19-sub | 0.911 |
CYP2c9-inh | 0.62 |
CYP2c9-sub | 0.821 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.553 |
CYP3a4-inh | 0.782 |
CYP3a4-sub | 0.453 |
CL | 5.168 |
T12 | 0.114 |
hERG | 0.033 |
Ames | 0.029 |
ROA | 0.052 |
SkinSen | 0.277 |
Carcinogencity | 0.845 |
EI | 0.603 |
Respiratory | 0.949 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.867764 |