Chemoinformaics analysis of Nitrotyrasanguinarine


Molecular Weight 498.491 nRot 4
Heavy Atom Molecular Weight 476.315 nRig 36
Exact Molecular Weight 498.143 nRing 7
Solubility: LogS -6.49 nHRing 3
Solubility: LogP 5.472 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 37 No. of Aromatic Carbocycles 4
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 22
No. of Oxygen atom 7 No. of Arom Bond 23
nHA 8 APOL 69.2434
nHD 1 BPOL 31.8906
QED 0.308
Synth 3.913
Natural Product Likeliness 0.7
NR-PPAR-gamma 0.032
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.78
MDCK 0.0000326
BBB 0.025
PPB 0.997508
VDSS 0.37
FU 0.00671088
CYP1A2-inh 0.927
CYP1A2-sub 0.139
CYP2c19-inh 0.98
CYP2c19-sub 0.07
CYP2c9-inh 0.94
CYP2c9-sub 0.949
CYP2d6-inh 0.95
CYP2d6-sub 0.573
CYP3a4-inh 0.949
CYP3a4-sub 0.391
CL 17.215
T12 0.077
hERG 0.085
Ames 0.935
ROA 0.294
SkinSen 0.198
Carcinogencity 0.948
EI 0.034
Respiratory 0.5
NR-Aromatase 0.756
Antiviral Yes
Prediction 0.688201