Chemoinformaics analysis of Viroallosecurinine


Molecular Weight 217.268 nRot 0
Heavy Atom Molecular Weight 202.148 nRig 17
Exact Molecular Weight 217.11 nRing 4
Solubility: LogS -2.323 nHRing 3
Solubility: LogP 2.357 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 31 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 2
No. of Carbon atom 13 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 34.4159
nHD 0 BPOL 19.3621
QED 0.904
Synth 2.692
Natural Product Likeliness 0.913
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.513
Pgp-sub 0.7
HIA 0.004
CACO-2 -4.625
MDCK 0.0000191
BBB 0.985
PPB 0.745855
VDSS 1.79
FU 0.142248
CYP1A2-inh 0.152
CYP1A2-sub 0.965
CYP2c19-inh 0.139
CYP2c19-sub 0.949
CYP2c9-inh 0.014
CYP2c9-sub 0.674
CYP2d6-inh 0.432
CYP2d6-sub 0.943
CYP3a4-inh 0.055
CYP3a4-sub 0.928
CL 12.546
T12 0.838
hERG 0.747
Ames 0.121
ROA 0.461
SkinSen 0.565
Carcinogencity 0.055
EI 0.01
Respiratory 0.929
NR-Aromatase 0.042
Antiviral Yes
Prediction 0.513231