Chemoinformaics analysis of Baicalein-7-Beta-L-Rhamnoside


Molecular Weight 416.382 nRot 3
Heavy Atom Molecular Weight 396.222 nRig 24
Exact Molecular Weight 416.111 nRing 4
Solubility: LogS -3.615 nHRing 2
Solubility: LogP 1.838 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 9 No. of Arom Bond 17
nHA 9 APOL 55.6239
nHD 5 BPOL 26.1401
QED 0.395
Synth 3.822
Natural Product Likeliness 1.922
NR-PPAR-gamma 0.974
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0.594
HIA 0.574
CACO-2 -5.783
MDCK 0.0000115
BBB 0.035
PPB 0.868113
VDSS 0.903
FU 0.0918637
CYP1A2-inh 0.059
CYP1A2-sub 0.085
CYP2c19-inh 0.015
CYP2c19-sub 0.106
CYP2c9-inh 0.023
CYP2c9-sub 0.36
CYP2d6-inh 0.014
CYP2d6-sub 0.186
CYP3a4-inh 0.013
CYP3a4-sub 0.048
CL 1.846
T12 0.505
hERG 0.021
Ames 0.575
ROA 0.067
SkinSen 0.22
Carcinogencity 0.716
EI 0.017
Respiratory 0.081
NR-Aromatase 0.889
Antiviral Yes
Prediction 0.918858