Chemoinformaics analysis of 11,12-Dehydroursolactone-Acetate


Molecular Weight 386.488 nRot 3
Heavy Atom Molecular Weight 356.248 nRig 24
Exact Molecular Weight 386.209 nRing 4
Solubility: LogS -3.922 nHRing 0
Solubility: LogP 2.825 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 62.4238
nHD 0 BPOL 35.3042
QED 0.548
Synth 4.421
Natural Product Likeliness 2.163
NR-PPAR-gamma 0.751
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.952
Pgp-sub 0.002
HIA 0.035
CACO-2 -4.859
MDCK 0.0000273
BBB 0.667
PPB 0.487759
VDSS 0.65
FU 0.560143
CYP1A2-inh 0.015
CYP1A2-sub 0.191
CYP2c19-inh 0.038
CYP2c19-sub 0.474
CYP2c9-inh 0.14
CYP2c9-sub 0.146
CYP2d6-inh 0.002
CYP2d6-sub 0.253
CYP3a4-inh 0.397
CYP3a4-sub 0.317
CL 11.508
T12 0.78
hERG 0.007
Ames 0.051
ROA 0.9
SkinSen 0.032
Carcinogencity 0.857
EI 0.019
Respiratory 0.794
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.56135