Chemoinformaics analysis of  Allium-Lectin


Molecular Weight 1956.83 nRot 97
Heavy Atom Molecular Weight 1748.18 nRig 21
Exact Molecular Weight 1955.48 nRing 2
Solubility: LogS -1.88 nHRing 2
Solubility: LogP 24.645 No. of Aliphatic Rings 2
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 343 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 136 No. of Aromatic Carbocycles 0
nHetero 26 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 207 No. of Saturated Hetero Cycles 2
No. of Carbon atom 110 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 23 No. of Arom Bond 0
nHA 21 APOL 346.002
nHD 8 BPOL 239.212
QED 0.013
Synth 7.855
Natural Product Likeliness 0.56
NR-PPAR-gamma 0.096
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.428
HIA 0.537
CACO-2 -5.522
MDCK 0.00000000691
BBB 0
PPB 1.24237
VDSS 0.82
FU 0.00183632
CYP1A2-inh 0
CYP1A2-sub 0.045
CYP2c19-inh 0.028
CYP2c19-sub 0.012
CYP2c9-inh 0.001
CYP2c9-sub 1
CYP2d6-inh 0.02
CYP2d6-sub 0
CYP3a4-inh 0.047
CYP3a4-sub 0.002
CL 1.362
T12 0.001
hERG 0.093
Ames 0.004
ROA 0.06
SkinSen 0.982
Carcinogencity 0.002
EI 0.002
Respiratory 0.078
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.817634