Chemoinformaics analysis of Neoabietadiene
Molecular Weight | 272.476 | nRot | 0 |
Heavy Atom Molecular Weight | 240.22 | nRig | 17 |
Exact Molecular Weight | 272.25 | nRing | 3 |
Solubility: LogS | -6.25 | nHRing | 0 |
Solubility: LogP | 6.316 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 54.7374 |
nHD | 0 | BPOL | 32.1026 |
QED | 0.486 |
Synth | 4.053 |
Natural Product Likeliness | 2.997 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.9 |
Pgp-sub | 0.003 |
HIA | 0.009 |
CACO-2 | -4.771 |
MDCK | 0.0000073 |
BBB | 0.043 |
PPB | 0.943498 |
VDSS | 2.748 |
FU | 0.0226047 |
CYP1A2-inh | 0.236 |
CYP1A2-sub | 0.698 |
CYP2c19-inh | 0.41 |
CYP2c19-sub | 0.939 |
CYP2c9-inh | 0.245 |
CYP2c9-sub | 0.462 |
CYP2d6-inh | 0.583 |
CYP2d6-sub | 0.855 |
CYP3a4-inh | 0.458 |
CYP3a4-sub | 0.683 |
CL | 6.831 |
T12 | 0.142 |
hERG | 0.031 |
Ames | 0.01 |
ROA | 0.151 |
SkinSen | 0.901 |
Carcinogencity | 0.295 |
EI | 0.84 |
Respiratory | 0.963 |
NR-Aromatase | 0.294 |
Antiviral | No |
Prediction | 0.646708 |