Chemoinformaics analysis of 5-METHOXY-PSORALEN
Molecular Weight | 216.192 | nRot | 1 |
Heavy Atom Molecular Weight | 208.128 | nRig | 16 |
Exact Molecular Weight | 216.042 | nRing | 3 |
Solubility: LogS | -3.393 | nHRing | 2 |
Solubility: LogP | 2.381 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 4 | No. of Arom Bond | 15 |
nHA | 4 | APOL | 28.5823 |
nHD | 0 | BPOL | 14.1017 |
QED | 0.586 |
Synth | 2.404 |
Natural Product Likeliness | 1.039 |
NR-PPAR-gamma | 0.023 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.931 |
HIA | 0.006 |
CACO-2 | -4.783 |
MDCK | 0.0000282 |
BBB | 0.034 |
PPB | 0.852371 |
VDSS | 0.618 |
FU | 0.142672 |
CYP1A2-inh | 0.988 |
CYP1A2-sub | 0.95 |
CYP2c19-inh | 0.704 |
CYP2c19-sub | 0.121 |
CYP2c9-inh | 0.127 |
CYP2c9-sub | 0.865 |
CYP2d6-inh | 0.793 |
CYP2d6-sub | 0.875 |
CYP3a4-inh | 0.592 |
CYP3a4-sub | 0.328 |
CL | 12.128 |
T12 | 0.462 |
hERG | 0.251 |
Ames | 0.061 |
ROA | 0.386 |
SkinSen | 0.27 |
Carcinogencity | 0.863 |
EI | 0.922 |
Respiratory | 0.627 |
NR-Aromatase | 0.09 |
Antiviral | No |
Prediction | 0.626918 |