OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Wilsonirine


Physiochemical Properties
Molecular Weight 327.38 nRot 3
Heavy Atom Molecular Weight 306.212 nRig 20
Exact Molecular Weight 327.147 nRing 4
Solubility: LogS -1.819 nHRing 1
Solubility: LogP 1.986 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 50.0407
nHD 2 BPOL 26.8453
Medicinal Chemistry Properties
QED 0.908
Synth 3.047
Natural Product Likeliness 1.598
NR-PPAR-gamma 0.204
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.073
Pgp-sub 0.974
HIA 0.008
CACO-2 -5.152
Distribution
MDCK 0.0000129
BBB 0.942
PPB 0.795966
VDSS 1.962
Metabolism
FU 0.167856
CYP1A2-inh 0.307
CYP1A2-sub 0.939
CYP2c19-inh 0.061
CYP2c19-sub 0.883
CYP2c9-inh 0.008
CYP2c9-sub 0.637
CYP2d6-inh 0.233
CYP2d6-sub 0.926
CYP3a4-inh 0.076
CYP3a4-sub 0.888
Excretion
CL 7.255
T12 0.655
Toxicity
hERG 0.376
Ames 0.254
ROA 0.677
SkinSen 0.577
Carcinogencity 0.035
EI 0.01
Respiratory 0.926
NR-Aromatase 0.801
Antiviral Prediction
Antiviral Yes
Prediction 0.792671
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