Chemoinformaics analysis of Herbolide-I
Molecular Weight | 266.337 | nRot | 0 |
Heavy Atom Molecular Weight | 244.161 | nRig | 17 |
Exact Molecular Weight | 266.152 | nRing | 3 |
Solubility: LogS | -2.499 | nHRing | 1 |
Solubility: LogP | 1.354 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 42.9274 |
nHD | 2 | BPOL | 24.6746 |
QED | 0.514 |
Synth | 4.74 |
Natural Product Likeliness | 3.089 |
NR-PPAR-gamma | 0.054 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.027 |
CACO-2 | -4.588 |
MDCK | 0.0000195 |
BBB | 0.984 |
PPB | 0.344478 |
VDSS | 1.02 |
FU | 0.748355 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.414 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.823 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.129 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.21 |
CYP3a4-inh | 0.079 |
CYP3a4-sub | 0.363 |
CL | 6.972 |
T12 | 0.073 |
hERG | 0.019 |
Ames | 0.034 |
ROA | 0.369 |
SkinSen | 0.052 |
Carcinogencity | 0.128 |
EI | 0.017 |
Respiratory | 0.24 |
NR-Aromatase | 0.376 |
Antiviral | Yes |
Prediction | 0.738647 |