Chemoinformaics analysis of 29-Nor-20-oxolupeol


Molecular Weight 428.701 nRot 1
Heavy Atom Molecular Weight 380.317 nRig 26
Exact Molecular Weight 428.365 nRing 5
Solubility: LogS -5.292 nHRing 0
Solubility: LogP 6.128 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 2 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 29 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 82.0401
nHD 1 BPOL 49.0219
QED 0.486
Synth 4.646
Natural Product Likeliness 2.909
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.321
Pgp-sub 0
HIA 0.011
CACO-2 -5.027
MDCK 0.00000996
BBB 0.928
PPB 0.991859
VDSS 1.453
FU 0.0204751
CYP1A2-inh 0.02
CYP1A2-sub 0.638
CYP2c19-inh 0.055
CYP2c19-sub 0.966
CYP2c9-inh 0.088
CYP2c9-sub 0.405
CYP2d6-inh 0.021
CYP2d6-sub 0.86
CYP3a4-inh 0.132
CYP3a4-sub 0.603
CL 22.968
T12 0.027
hERG 0.021
Ames 0.01
ROA 0.389
SkinSen 0.562
Carcinogencity 0.008
EI 0.095
Respiratory 0.962
NR-Aromatase 0.382
Antiviral No
Prediction 0.675039