Chemoinformaics analysis of CUCURBIC-ACID-GLUCOSIDE


Molecular Weight 164.204 nRot 2
Heavy Atom Molecular Weight 152.108 nRig 7
Exact Molecular Weight 164.084 nRing 1
Solubility: LogS -3.24 nHRing 0
Solubility: LogP 3.285 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 1 APOL 26.3055
nHD 1 BPOL 12.9065
QED 0.729
Synth 1.372
Natural Product Likeliness -0.273
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.591
MDCK 0.0000221
BBB 0.266
PPB 0.882107
VDSS 0.222
FU 0.124133
CYP1A2-inh 0.146
CYP1A2-sub 0.456
CYP2c19-inh 0.06
CYP2c19-sub 0.063
CYP2c9-inh 0.129
CYP2c9-sub 0.153
CYP2d6-inh 0.039
CYP2d6-sub 0.079
CYP3a4-inh 0.031
CYP3a4-sub 0.16
CL 1.034
T12 0.836
hERG 0.054
Ames 0.007
ROA 0.64
SkinSen 0.081
Carcinogencity 0.038
EI 0.989
Respiratory 0.064
NR-Aromatase 0.005
Antiviral No
Prediction 0.896062