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Chemoinformaics analysis of Corydalmine


Physiochemical Properties
Molecular Weight 341.407 nRot 3
Heavy Atom Molecular Weight 318.223 nRig 21
Exact Molecular Weight 341.163 nRing 4
Solubility: LogS -1.832 nHRing 2
Solubility: LogP 2.476 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 53.0442
nHD 1 BPOL 29.9918
Medicinal Chemistry Properties
QED 0.93
Synth 2.931
Natural Product Likeliness 1.197
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.295
Pgp-sub 0.576
HIA 0.004
CACO-2 -5.003
Distribution
MDCK 0.0000225
BBB 0.992
PPB 0.90869
VDSS 1.047
Metabolism
FU 0.0915332
CYP1A2-inh 0.459
CYP1A2-sub 0.962
CYP2c19-inh 0.233
CYP2c19-sub 0.924
CYP2c9-inh 0.015
CYP2c9-sub 0.657
CYP2d6-inh 0.857
CYP2d6-sub 0.921
CYP3a4-inh 0.037
CYP3a4-sub 0.92
Excretion
CL 13.949
T12 0.825
Toxicity
hERG 0.249
Ames 0.195
ROA 0.56
SkinSen 0.435
Carcinogencity 0.106
EI 0.015
Respiratory 0.926
NR-Aromatase 0.51
Antiviral Prediction
Antiviral Yes
Prediction 0.620329
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