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

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Chemoinformaics analysis of Coptisine


Physiochemical Properties
Molecular Weight 320.324 nRot 0
Heavy Atom Molecular Weight 306.212 nRig 29
Exact Molecular Weight 320.092 nRing 6
Solubility: LogS -7.21 nHRing 4
Solubility: LogP 4.687 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 4 APOL 45.3731
nHD 0 BPOL 22.6989
Medicinal Chemistry Properties
QED 0.597
Synth 3.016
Natural Product Likeliness 1.436
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.01
Pgp-sub 1
HIA 0.002
CACO-2 -5.262
Distribution
MDCK 0.0000297
BBB 0.692
PPB 0.965772
VDSS 1.661
Metabolism
FU 0.0191533
CYP1A2-inh 0.965
CYP1A2-sub 0.169
CYP2c19-inh 0.244
CYP2c19-sub 0.33
CYP2c9-inh 0.021
CYP2c9-sub 0.796
CYP2d6-inh 0.987
CYP2d6-sub 0.932
CYP3a4-inh 0.851
CYP3a4-sub 0.166
Excretion
CL 15.587
T12 0.167
Toxicity
hERG 0.132
Ames 0.642
ROA 0.095
SkinSen 0.918
Carcinogencity 0.957
EI 0.047
Respiratory 0.884
NR-Aromatase 0.241
Antiviral Prediction
Antiviral Yes
Prediction 0.807762
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