Chemoinformaics analysis of 7alpha-Obacunol
Molecular Weight | 456.535 | nRot | 1 |
Heavy Atom Molecular Weight | 424.279 | nRig | 31 |
Exact Molecular Weight | 456.215 | nRing | 6 |
Solubility: LogS | -4.445 | nHRing | 4 |
Solubility: LogP | 3.785 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 7 | No. of Arom Bond | 5 |
nHA | 7 | APOL | 70.3714 |
nHD | 1 | BPOL | 40.7826 |
QED | 0.508 |
Synth | 5.662 |
Natural Product Likeliness | 3.452 |
NR-PPAR-gamma | 0.584 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.989 |
Pgp-sub | 0.005 |
HIA | 0.013 |
CACO-2 | -5.335 |
MDCK | 0.0000188 |
BBB | 0.501 |
PPB | 0.899454 |
VDSS | 1.814 |
FU | 0.145473 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.132 |
CYP2c19-inh | 0.298 |
CYP2c19-sub | 0.593 |
CYP2c9-inh | 0.658 |
CYP2c9-sub | 0.03 |
CYP2d6-inh | 0.086 |
CYP2d6-sub | 0.083 |
CYP3a4-inh | 0.819 |
CYP3a4-sub | 0.555 |
CL | 8.609 |
T12 | 0.44 |
hERG | 0.018 |
Ames | 0.031 |
ROA | 0.971 |
SkinSen | 0.267 |
Carcinogencity | 0.155 |
EI | 0.28 |
Respiratory | 0.969 |
NR-Aromatase | 0.738 |
Antiviral | Yes |
Prediction | 0.863712 |