Chemoinformaics analysis of TAXIFOLIN 7-GLUCOSIDE


Molecular Weight 466.395 nRot 4
Heavy Atom Molecular Weight 444.219 nRig 24
Exact Molecular Weight 466.111 nRing 4
Solubility: LogS -1.831 nHRing 2
Solubility: LogP -1.025 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 12 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 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 12 No. of Arom Bond 12
nHA 12 APOL 59.3634
nHD 8 BPOL 28.1466
QED 0.248
Synth 4.421
Natural Product Likeliness 1.968
NR-PPAR-gamma 0.586
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.968
HIA 0.538
CACO-2 -6.482
MDCK 0.0000394
BBB 0.266
PPB 0.752213
VDSS 0.697
FU 0.254029
CYP1A2-inh 0.011
CYP1A2-sub 0.034
CYP2c19-inh 0.011
CYP2c19-sub 0.068
CYP2c9-inh 0.003
CYP2c9-sub 0.584
CYP2d6-inh 0.007
CYP2d6-sub 0.196
CYP3a4-inh 0.011
CYP3a4-sub 0.057
CL 1.328
T12 0.677
hERG 0.02
Ames 0.621
ROA 0.147
SkinSen 0.265
Carcinogencity 0.062
EI 0.019
Respiratory 0.077
NR-Aromatase 0.677
Antiviral Yes
Prediction 0.888344