Chemoinformaics analysis of PHYSCION-8-BETA-D-GLUCOSIDE


Molecular Weight 446.408 nRot 4
Heavy Atom Molecular Weight 424.232 nRig 24
Exact Molecular Weight 446.121 nRing 4
Solubility: LogS -3.922 nHRing 1
Solubility: LogP 1.725 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 10 APOL 59.4294
nHD 5 BPOL 29.0146
QED 0.358
Synth 3.854
Natural Product Likeliness 1.803
NR-PPAR-gamma 0.795
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.464
Pgp-sub 0.945
HIA 0.903
CACO-2 -5.868
MDCK 0.0000174
BBB 0.113
PPB 0.794799
VDSS 0.622
FU 0.0534643
CYP1A2-inh 0.074
CYP1A2-sub 0.093
CYP2c19-inh 0.02
CYP2c19-sub 0.067
CYP2c9-inh 0.01
CYP2c9-sub 0.166
CYP2d6-inh 0.063
CYP2d6-sub 0.183
CYP3a4-inh 0.136
CYP3a4-sub 0.13
CL 7.172
T12 0.177
hERG 0.021
Ames 0.891
ROA 0.05
SkinSen 0.028
Carcinogencity 0.75
EI 0.045
Respiratory 0.034
NR-Aromatase 0.315
Antiviral Yes
Prediction 0.930284