Chemoinformaics analysis of PODORHIZOL-BETA-D-GLUCOSIDE


Molecular Weight 578.567 nRot 10
Heavy Atom Molecular Weight 544.295 nRig 28
Exact Molecular Weight 578.2 nRing 5
Solubility: LogS -3.256 nHRing 3
Solubility: LogP 0.68 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 13 No. of Arom Bond 12
nHA 13 APOL 79.857
nHD 4 BPOL 48.865
QED 0.285
Synth 4.563
Natural Product Likeliness 1.392
NR-PPAR-gamma 0.003
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.041
Pgp-sub 0.603
HIA 0.012
CACO-2 -5.451
MDCK 0.0000591
BBB 0.275
PPB 0.720893
VDSS 0.409
FU 0.149235
CYP1A2-inh 0.008
CYP1A2-sub 0.433
CYP2c19-inh 0.025
CYP2c19-sub 0.873
CYP2c9-inh 0.004
CYP2c9-sub 0.342
CYP2d6-inh 0.043
CYP2d6-sub 0.527
CYP3a4-inh 0.855
CYP3a4-sub 0.598
CL 4.231
T12 0.254
hERG 0.086
Ames 0.189
ROA 0.034
SkinSen 0.026
Carcinogencity 0.682
EI 0.006
Respiratory 0.016
NR-Aromatase 0.332
Antiviral Yes
Prediction 0.90887