Chemoinformaics analysis of 19.alpha.-H-Lupeol-methyl-ether


Molecular Weight 440.756 nRot 2
Heavy Atom Molecular Weight 388.34 nRig 26
Exact Molecular Weight 440.402 nRing 5
Solubility: LogS -7.062 nHRing 0
Solubility: LogP 7.71 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 87.2452
nHD 0 BPOL 53.9028
QED 0.39
Synth 4.704
Natural Product Likeliness 3.006
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.036
Pgp-sub 0
HIA 0.003
CACO-2 -5.062
MDCK 0.0000177
BBB 0.024
PPB 0.963367
VDSS 1.311
FU 0.021908
CYP1A2-inh 0.038
CYP1A2-sub 0.659
CYP2c19-inh 0.076
CYP2c19-sub 0.964
CYP2c9-inh 0.104
CYP2c9-sub 0.367
CYP2d6-inh 0.074
CYP2d6-sub 0.893
CYP3a4-inh 0.339
CYP3a4-sub 0.605
CL 4.178
T12 0.064
hERG 0.253
Ames 0.001
ROA 0.063
SkinSen 0.564
Carcinogencity 0.003
EI 0.843
Respiratory 0.307
NR-Aromatase 0.043
Antiviral No
Prediction 0.77