Chemoinformaics analysis of ROSMARINIC-ACID
Molecular Weight | 360.318 | nRot | 6 |
Heavy Atom Molecular Weight | 344.19 | nRig | 15 |
Exact Molecular Weight | 360.085 | nRing | 2 |
Solubility: LogS | -2.432 | nHRing | 0 |
Solubility: LogP | 1.775 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 47.1447 |
nHD | 5 | BPOL | 19.5233 |
QED | 0.298 |
Synth | 2.903 |
Natural Product Likeliness | 1.128 |
NR-PPAR-gamma | 0.933 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.231 |
CACO-2 | -6.005 |
MDCK | 0.00000694 |
BBB | 0.049 |
PPB | 0.977216 |
VDSS | 0.369 |
FU | 0.0204306 |
CYP1A2-inh | 0.138 |
CYP1A2-sub | 0.043 |
CYP2c19-inh | 0.117 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0.554 |
CYP2c9-sub | 0.798 |
CYP2d6-inh | 0.06 |
CYP2d6-sub | 0.204 |
CYP3a4-inh | 0.092 |
CYP3a4-sub | 0.041 |
CL | 15.347 |
T12 | 0.959 |
hERG | 0.015 |
Ames | 0.035 |
ROA | 0.451 |
SkinSen | 0.951 |
Carcinogencity | 0.275 |
EI | 0.852 |
Respiratory | 0.052 |
NR-Aromatase | 0.161 |
Antiviral | Yes |
Prediction | 0.541284 |