Chemoinformaics analysis of 4-methoxylonchocarpin


Molecular Weight 336.387 nRot 4
Heavy Atom Molecular Weight 316.227 nRig 19
Exact Molecular Weight 336.136 nRing 3
Solubility: LogS -4.665 nHRing 1
Solubility: LogP 5.017 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 51.6139
nHD 1 BPOL 24.4041
QED 0.66
Synth 2.532
Natural Product Likeliness 1.526
NR-PPAR-gamma 0.977
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.999
Pgp-sub 0
HIA 0.005
CACO-2 -4.778
MDCK 0.0000174
BBB 0.043
PPB 1.02206
VDSS 0.533
FU 0.00705135
CYP1A2-inh 0.956
CYP1A2-sub 0.883
CYP2c19-inh 0.936
CYP2c19-sub 0.301
CYP2c9-inh 0.915
CYP2c9-sub 0.941
CYP2d6-inh 0.912
CYP2d6-sub 0.908
CYP3a4-inh 0.82
CYP3a4-sub 0.342
CL 3.115
T12 0.198
hERG 0.434
Ames 0.673
ROA 0.847
SkinSen 0.901
Carcinogencity 0.916
EI 0.179
Respiratory 0.873
NR-Aromatase 0.835
Antiviral Yes
Prediction 0.780075