Chemoinformaics analysis of (Z)-?-bisabolene
Molecular Weight | 220.356 | nRot | 3 |
Heavy Atom Molecular Weight | 196.164 | nRig | 10 |
Exact Molecular Weight | 220.183 | nRing | 2 |
Solubility: LogS | -4.945 | nHRing | 1 |
Solubility: LogP | 5.542 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
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 | 41.855 |
nHD | 0 | BPOL | 25.813 |
QED | 0.512 |
Synth | 4.097 |
Natural Product Likeliness | 3.032 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.386 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.417 |
MDCK | 0.0000163 |
BBB | 0.286 |
PPB | 0.940987 |
VDSS | 2.643 |
FU | 0.0494248 |
CYP1A2-inh | 0.309 |
CYP1A2-sub | 0.194 |
CYP2c19-inh | 0.175 |
CYP2c19-sub | 0.802 |
CYP2c9-inh | 0.146 |
CYP2c9-sub | 0.237 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.335 |
CYP3a4-inh | 0.106 |
CYP3a4-sub | 0.227 |
CL | 20.827 |
T12 | 0.097 |
hERG | 0.054 |
Ames | 0.01 |
ROA | 0.018 |
SkinSen | 0.782 |
Carcinogencity | 0.421 |
EI | 0.684 |
Respiratory | 0.528 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.838852 |