Chemoinformaics analysis of CUCURBIC-ACID-METHYL-ESTER


Molecular Weight 595.533 nRot 7
Heavy Atom Molecular Weight 568.317 nRig 31
Exact Molecular Weight 595.145 nRing 5
Solubility: LogS -3.896 nHRing 2
Solubility: LogP 2.929 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 70 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 43 No. of Aromatic Carbocycles 3
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 13 No. of Arom Bond 23
nHA 12 APOL 78.5294
nHD 8 BPOL 34.8986
QED 0.067
Synth 4.42
Natural Product Likeliness 1.728
NR-PPAR-gamma 0.979
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.743
HIA 0.718
CACO-2 -6.38
MDCK 0.00000587
BBB 0.028
PPB 0.978278
VDSS 0.606
FU 0.0433121
CYP1A2-inh 0.2
CYP1A2-sub 0.029
CYP2c19-inh 0.059
CYP2c19-sub 0.047
CYP2c9-inh 0.073
CYP2c9-sub 0.534
CYP2d6-inh 0.204
CYP2d6-sub 0.254
CYP3a4-inh 0.093
CYP3a4-sub 0.035
CL 8.473
T12 0.872
hERG 0.041
Ames 0.7
ROA 0.121
SkinSen 0.924
Carcinogencity 0.249
EI 0.186
Respiratory 0.017
NR-Aromatase 0.937
Antiviral Yes
Prediction 0.713152