Chemoinformaics analysis of 7-O-(p-Hydroxy)benzoyltecomoside


Molecular Weight 496.465 nRot 6
Heavy Atom Molecular Weight 468.241 nRig 24
Exact Molecular Weight 496.158 nRing 4
Solubility: LogS -2.127 nHRing 2
Solubility: LogP 0.36 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 63 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 35 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 12 No. of Arom Bond 6
nHA 12 APOL 66.7042
nHD 6 BPOL 36.7698
QED 0.199
Synth 4.934
Natural Product Likeliness 2.478
NR-PPAR-gamma 0.003
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.116
HIA 0.954
CACO-2 -6.476
MDCK 0.0000855
BBB 0.147
PPB 0.49803
VDSS 0.444
FU 0.341025
CYP1A2-inh 0.021
CYP1A2-sub 0.037
CYP2c19-inh 0.018
CYP2c19-sub 0.111
CYP2c9-inh 0.007
CYP2c9-sub 0.505
CYP2d6-inh 0.006
CYP2d6-sub 0.113
CYP3a4-inh 0.024
CYP3a4-sub 0.095
CL 1.194
T12 0.864
hERG 0.089
Ames 0.035
ROA 0.02
SkinSen 0.138
Carcinogencity 0.785
EI 0.022
Respiratory 0.244
NR-Aromatase 0.065
Antiviral Yes
Prediction 0.858641