Chemoinformaics analysis of METHYL (1S,10S,12S,13E)-13-ETHYLIDENE-18-(HYDROXYMETHYL)-8,15-DIAZAPENTACYCLO[10.5.1.01,9.02,7.010,15]OCTADECA-2,4,6,8-TETRAENE-18-CARBOXYLATE
Molecular Weight | 352.434 | nRot | 2 |
Heavy Atom Molecular Weight | 328.242 | nRig | 17 |
Exact Molecular Weight | 352.179 | nRing | 5 |
Solubility: LogS | -4.37 | nHRing | 3 |
Solubility: LogP | 2.93 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 3 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 55.679 |
nHD | 1 | BPOL | 29.531 |
QED | 0.556 |
Synth | 3.053 |
Natural Product Likeliness | 1.483 |
NR-PPAR-gamma | 0.675 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.044 |
HIA | 0.005 |
CACO-2 | -4.682 |
MDCK | 0.0000167 |
BBB | 0.047 |
PPB | 0.923881 |
VDSS | 0.842 |
FU | 0.0566104 |
CYP1A2-inh | 0.944 |
CYP1A2-sub | 0.948 |
CYP2c19-inh | 0.709 |
CYP2c19-sub | 0.215 |
CYP2c9-inh | 0.256 |
CYP2c9-sub | 0.832 |
CYP2d6-inh | 0.501 |
CYP2d6-sub | 0.909 |
CYP3a4-inh | 0.111 |
CYP3a4-sub | 0.406 |
CL | 11.886 |
T12 | 0.243 |
hERG | 0.029 |
Ames | 0.11 |
ROA | 0.154 |
SkinSen | 0.091 |
Carcinogencity | 0.928 |
EI | 0.813 |
Respiratory | 0.822 |
NR-Aromatase | 0.662 |
Antiviral | No |
Prediction | 0.593084 |