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

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Chemoinformaics analysis of Oxychelerythrine


Physiochemical Properties
Molecular Weight 363.369 nRot 2
Heavy Atom Molecular Weight 346.233 nRig 26
Exact Molecular Weight 363.111 nRing 5
Solubility: LogS -7.397 nHRing 2
Solubility: LogP 4.088 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 3
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 18
No. of Oxygen atom 5 No. of Arom Bond 21
nHA 6 APOL 51.5155
nHD 0 BPOL 26.5765
Medicinal Chemistry Properties
QED 0.51
Synth 2.475
Natural Product Likeliness 0.558
NR-PPAR-gamma 0.295
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.031
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.833
Distribution
MDCK 0.0000838
BBB 0.313
PPB 0.854901
VDSS 0.536
Metabolism
FU 0.0209617
CYP1A2-inh 0.857
CYP1A2-sub 0.863
CYP2c19-inh 0.933
CYP2c19-sub 0.764
CYP2c9-inh 0.739
CYP2c9-sub 0.933
CYP2d6-inh 0.444
CYP2d6-sub 0.936
CYP3a4-inh 0.874
CYP3a4-sub 0.223
Excretion
CL 9.686
T12 0.139
Toxicity
hERG 0.102
Ames 0.921
ROA 0.098
SkinSen 0.717
Carcinogencity 0.957
EI 0.605
Respiratory 0.766
NR-Aromatase 0.457
Antiviral Prediction
Antiviral Yes
Prediction 0.721157
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