Chemoinformaics analysis of (3á,24s)-,Lup-20(29)-en-3-one


Molecular Weight 424.713 nRot 1
Heavy Atom Molecular Weight 376.329 nRig 27
Exact Molecular Weight 424.371 nRing 5
Solubility: LogS -6.746 nHRing 0
Solubility: LogP 7.284 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 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 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 82.9081
nHD 0 BPOL 49.0219
QED 0.387
Synth 4.643
Natural Product Likeliness 3.057
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.281
Pgp-sub 0
HIA 0.016
CACO-2 -5.102
MDCK 0.00000756
BBB 0.791
PPB 0.988298
VDSS 1.805
FU 0.0248613
CYP1A2-inh 0.031
CYP1A2-sub 0.681
CYP2c19-inh 0.07
CYP2c19-sub 0.981
CYP2c9-inh 0.095
CYP2c9-sub 0.676
CYP2d6-inh 0.054
CYP2d6-sub 0.883
CYP3a4-inh 0.216
CYP3a4-sub 0.719
CL 17.988
T12 0.028
hERG 0.018
Ames 0.017
ROA 0.301
SkinSen 0.038
Carcinogencity 0.031
EI 0.117
Respiratory 0.958
NR-Aromatase 0.571
Antiviral No
Prediction 0.660692