Chemoinformaics analysis of FAGOPYRUM-TRIPEPTIDE


Molecular Weight 140.226 nRot 6
Heavy Atom Molecular Weight 124.098 nRig 2
Exact Molecular Weight 140.12 nRing 0
Solubility: LogS -2.733 nHRing 0
Solubility: LogP 3.292 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 26.5007
nHD 0 BPOL 16.9193
QED 0.315
Synth 2.365
Natural Product Likeliness 2.226
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.006
CACO-2 -4.389
MDCK 0.0000272
BBB 0.998
PPB 0.863975
VDSS 1.053
FU 0.152526
CYP1A2-inh 0.909
CYP1A2-sub 0.757
CYP2c19-inh 0.474
CYP2c19-sub 0.834
CYP2c9-inh 0.216
CYP2c9-sub 0.916
CYP2d6-inh 0.052
CYP2d6-sub 0.581
CYP3a4-inh 0.057
CYP3a4-sub 0.165
CL 3.969
T12 0.609
hERG 0.023
Ames 0.286
ROA 0.884
SkinSen 0.967
Carcinogencity 0.769
EI 0.986
Respiratory 0.963
NR-Aromatase 0.012
Antiviral No
Prediction 0.944614