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Chemoinformaics analysis of Senecivernine


Physiochemical Properties
Molecular Weight 335.4 nRot 0
Heavy Atom Molecular Weight 310.2 nRig 22
Exact Molecular Weight 335.173 nRing 3
Solubility: LogS -2.528 nHRing 3
Solubility: LogP 1.026 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 2
No. of Carbon atom 18 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 6 APOL 51.8398
nHD 1 BPOL 31.9982
Medicinal Chemistry Properties
QED 0.405
Synth 5.159
Natural Product Likeliness 2.836
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.811
Pgp-sub 0.001
HIA 0.013
CACO-2 -4.87
Distribution
MDCK 0.0000693
BBB 0.491
PPB 0.687097
VDSS 2.315
Metabolism
FU 0.361915
CYP1A2-inh 0.182
CYP1A2-sub 0.104
CYP2c19-inh 0.054
CYP2c19-sub 0.218
CYP2c9-inh 0.149
CYP2c9-sub 0.089
CYP2d6-inh 0.584
CYP2d6-sub 0.265
CYP3a4-inh 0.422
CYP3a4-sub 0.318
Excretion
CL 5.739
T12 0.727
Toxicity
hERG 0.011
Ames 0.011
ROA 0.769
SkinSen 0.184
Carcinogencity 0.939
EI 0.051
Respiratory 0.914
NR-Aromatase 0.817
Antiviral Prediction
Antiviral Yes
Prediction 0.745975
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