Chemoinformaics analysis of PECTOLINARIGENIN 7-RHAMNOSIDE


Molecular Weight 460.435 nRot 5
Heavy Atom Molecular Weight 436.243 nRig 24
Exact Molecular Weight 460.137 nRing 4
Solubility: LogS -3.914 nHRing 2
Solubility: LogP 2.367 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 10 No. of Arom Bond 17
nHA 10 APOL 62.433
nHD 4 BPOL 33.625
QED 0.44
Synth 3.836
Natural Product Likeliness 1.745
NR-PPAR-gamma 0.945
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.057
Pgp-sub 0.662
HIA 0.275
CACO-2 -5.455
MDCK 0.0000308
BBB 0.175
PPB 0.737855
VDSS 0.882
FU 0.182382
CYP1A2-inh 0.049
CYP1A2-sub 0.906
CYP2c19-inh 0.04
CYP2c19-sub 0.51
CYP2c9-inh 0.037
CYP2c9-sub 0.78
CYP2d6-inh 0.037
CYP2d6-sub 0.667
CYP3a4-inh 0.09
CYP3a4-sub 0.118
CL 2.5
T12 0.194
hERG 0.058
Ames 0.697
ROA 0.035
SkinSen 0.043
Carcinogencity 0.444
EI 0.01
Respiratory 0.088
NR-Aromatase 0.878
Antiviral Yes
Prediction 0.96265