Chemoinformaics analysis of RHODAMINE B
Molecular Weight | 479.02 | nRot | 7 |
Heavy Atom Molecular Weight | 447.772 | nRig | 24 |
Exact Molecular Weight | 478.202 | nRing | 4 |
Solubility: LogS | -5.217 | nHRing | 1 |
Solubility: LogP | 6.005 | No. of Aliphatic Rings | 2 |
Acid Count | 2 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 31 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 20 |
No. of Oxygen atom | 3 | No. of Arom Bond | 21 |
nHA | 3 | APOL | 74.2166 |
nHD | 1 | BPOL | 37.1234 |
QED | 0.3 |
Synth | 2.813 |
Natural Product Likeliness | -0.254 |
NR-PPAR-gamma | 0.972 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.044 |
Pgp-sub | 1 |
HIA | 0.006 |
CACO-2 | -4.831 |
MDCK | 0.0000175 |
BBB | 0.018 |
PPB | 0.99081 |
VDSS | 0.731 |
FU | 0.010972 |
CYP1A2-inh | 0.725 |
CYP1A2-sub | 0.752 |
CYP2c19-inh | 0.095 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.091 |
CYP2c9-sub | 0.042 |
CYP2d6-inh | 0.679 |
CYP2d6-sub | 0.212 |
CYP3a4-inh | 0.101 |
CYP3a4-sub | 0.08 |
CL | 2.162 |
T12 | 0.23 |
hERG | 0.856 |
Ames | 0.433 |
ROA | 0.466 |
SkinSen | 0.085 |
Carcinogencity | 0.058 |
EI | 0.063 |
Respiratory | 0.809 |
NR-Aromatase | 0.955 |
Antiviral | No |
Prediction | 0.578052 |