Chemoinformaics analysis of Ocimunosides B
Molecular Weight | 893.206 | nRot | 38 |
Heavy Atom Molecular Weight | 804.502 | nRig | 14 |
Exact Molecular Weight | 892.612 | nRing | 2 |
Solubility: LogS | -2.618 | nHRing | 2 |
Solubility: LogP | 7.848 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 150 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 62 | No. of Aromatic Carbocycles | 0 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 88 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 47 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 15 | No. of Arom Bond | 0 |
nHA | 15 | APOL | 149.198 |
nHD | 7 | BPOL | 100.434 |
QED | 0.028 |
Synth | 4.944 |
Natural Product Likeliness | 0.852 |
NR-PPAR-gamma | 0.845 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.045 |
Pgp-sub | 0.075 |
HIA | 0.634 |
CACO-2 | -5.431 |
MDCK | 0.00000174 |
BBB | 0.006 |
PPB | 0.943405 |
VDSS | 0.674 |
FU | 0.0262517 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.058 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.031 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.991 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.008 |
CYP3a4-inh | 0.157 |
CYP3a4-sub | 0.006 |
CL | 1.181 |
T12 | 0.053 |
hERG | 0.177 |
Ames | 0.229 |
ROA | 0.006 |
SkinSen | 0.808 |
Carcinogencity | 0.077 |
EI | 0.006 |
Respiratory | 0.024 |
NR-Aromatase | 0.401 |
Antiviral | Yes |
Prediction | 0.715958 |