Chemoinformaics analysis of PROMETAPHANINE
Molecular Weight | 359.422 | nRot | 3 |
Heavy Atom Molecular Weight | 334.222 | nRig | 21 |
Exact Molecular Weight | 359.173 | nRing | 4 |
Solubility: LogS | -1.95 | nHRing | 1 |
Solubility: LogP | 1.182 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 55.1798 |
nHD | 1 | BPOL | 32.8662 |
QED | 0.89 |
Synth | 4.326 |
Natural Product Likeliness | 2.239 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.181 |
Pgp-sub | 0.101 |
HIA | 0.013 |
CACO-2 | -4.673 |
MDCK | 0.0000208 |
BBB | 0.993 |
PPB | 0.384162 |
VDSS | 2.092 |
FU | 0.436347 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.916 |
CYP2c19-inh | 0.106 |
CYP2c19-sub | 0.958 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.444 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.761 |
CYP3a4-inh | 0.193 |
CYP3a4-sub | 0.951 |
CL | 5.572 |
T12 | 0.469 |
hERG | 0.096 |
Ames | 0.051 |
ROA | 0.702 |
SkinSen | 0.032 |
Carcinogencity | 0.248 |
EI | 0.01 |
Respiratory | 0.941 |
NR-Aromatase | 0.611 |
Antiviral | No |
Prediction | 0.591362 |