Chemoinformaics analysis of 13(18)-Oleanen-3-one


Molecular Weight 424.713 nRot 0
Heavy Atom Molecular Weight 376.329 nRig 2
Exact Molecular Weight 424.371 nRing 5
Solubility: LogS -6.355 nHRing 0
Solubility: LogP 7.095 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 82.9081
nHD 0 BPOL 49.0219
QED 0.186
Synth 2.603
Natural Product Likeliness 1.091
NR-PPAR-gamma 0.038
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.552
HIA 0.004
CACO-2 -4.503
MDCK 0.0000213
BBB 0.216
PPB 0.969547
VDSS 1.501
FU 0.0195351
CYP1A2-inh 0.216
CYP1A2-sub 0.225
CYP2c19-inh 0.357
CYP2c19-sub 0.094
CYP2c9-inh 0.437
CYP2c9-sub 0.772
CYP2d6-inh 0.062
CYP2d6-sub 0.118
CYP3a4-inh 0.419
CYP3a4-sub 0.094
CL 6.652
T12 0.077
hERG 0.055
Ames 0.009
ROA 0.004
SkinSen 0.97
Carcinogencity 0.153
EI 0.97
Respiratory 0.091
NR-Aromatase 0.777
Antiviral No
Prediction 0.615932