Chemoinformaics analysis of Cucurbitacin-L-Glycoside


Molecular Weight 720.853 nRot 8
Heavy Atom Molecular Weight 664.405 nRig 31
Exact Molecular Weight 720.372 nRing 5
Solubility: LogS -4.32 nHRing 1
Solubility: LogP 1.772 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 107 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 51 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 1
No. of Carbon atom 38 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 111.226
nHD 6 BPOL 64.8596
QED 0.119
Synth 5.864
Natural Product Likeliness 2.87
NR-PPAR-gamma 0.048
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.994
Pgp-sub 0.855
HIA 0.686
CACO-2 -5.233
MDCK 0.0000327
BBB 0.054
PPB 0.66218
VDSS 0.566
FU 0.222753
CYP1A2-inh 0.002
CYP1A2-sub 0.144
CYP2c19-inh 0.007
CYP2c19-sub 0.613
CYP2c9-inh 0.004
CYP2c9-sub 0.238
CYP2d6-inh 0.003
CYP2d6-sub 0.065
CYP3a4-inh 0.506
CYP3a4-sub 0.212
CL 1.685
T12 0.668
hERG 0.007
Ames 0.093
ROA 0.912
SkinSen 0.045
Carcinogencity 0.762
EI 0.01
Respiratory 0.766
NR-Aromatase 0.881
Antiviral Yes
Prediction 0.859239