Chemoinformaics analysis of Methyl 2,3-di-epi-cucurbate


Molecular Weight 226.316 nRot 5
Heavy Atom Molecular Weight 204.14 nRig 7
Exact Molecular Weight 226.157 nRing 1
Solubility: LogS -2.87 nHRing 0
Solubility: LogP 2.003 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 38.7854
nHD 1 BPOL 24.6746
QED 0.578
Synth 3.665
Natural Product Likeliness 2.103
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.02
Pgp-sub 0.411
HIA 0.1
CACO-2 -4.677
MDCK 0.000260809
BBB 0.988
PPB 0.552774
VDSS 0.681
FU 0.447825
CYP1A2-inh 0.07
CYP1A2-sub 0.533
CYP2c19-inh 0.039
CYP2c19-sub 0.866
CYP2c9-inh 0.015
CYP2c9-sub 0.518
CYP2d6-inh 0.007
CYP2d6-sub 0.702
CYP3a4-inh 0.048
CYP3a4-sub 0.288
CL 9.71
T12 0.933
hERG 0.029
Ames 0.054
ROA 0.022
SkinSen 0.814
Carcinogencity 0.66
EI 0.635
Respiratory 0.482
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.767426