Chemoinformaics analysis of Taxa-4(20),11-dien-5alpha-ol
Molecular Weight | 288.475 | nRot | 0 |
Heavy Atom Molecular Weight | 256.219 | nRig | 18 |
Exact Molecular Weight | 288.245 | nRing | 3 |
Solubility: LogS | -5.02 | nHRing | 0 |
Solubility: LogP | 4.901 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 55.5394 |
nHD | 1 | BPOL | 32.1026 |
QED | 0.603 |
Synth | 5.17 |
Natural Product Likeliness | 3.13 |
NR-PPAR-gamma | 0.075 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.755 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.724 |
MDCK | 0.0000148 |
BBB | 0.907 |
PPB | 0.937939 |
VDSS | 1.73 |
FU | 0.0312308 |
CYP1A2-inh | 0.108 |
CYP1A2-sub | 0.571 |
CYP2c19-inh | 0.173 |
CYP2c19-sub | 0.877 |
CYP2c9-inh | 0.213 |
CYP2c9-sub | 0.823 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.79 |
CYP3a4-inh | 0.13 |
CYP3a4-sub | 0.296 |
CL | 10.205 |
T12 | 0.018 |
hERG | 0.008 |
Ames | 0.006 |
ROA | 0.064 |
SkinSen | 0.062 |
Carcinogencity | 0.08 |
EI | 0.825 |
Respiratory | 0.658 |
NR-Aromatase | 0.041 |
Antiviral | No |
Prediction | 0.706951 |