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Chemoinformaics analysis of Corynoxine B


Physiochemical Properties
Molecular Weight 384.476 nRot 4
Heavy Atom Molecular Weight 356.252 nRig 23
Exact Molecular Weight 384.205 nRing 4
Solubility: LogS -4.228 nHRing 3
Solubility: LogP 2.917 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 60.8182
nHD 1 BPOL 35.5778
Medicinal Chemistry Properties
QED 0.491
Synth 4.656
Natural Product Likeliness 1.881
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.628
Pgp-sub 0.174
HIA 0.004
CACO-2 -4.586
Distribution
MDCK 0.0000395
BBB 0.995
PPB 0.692214
VDSS 1.142
Metabolism
FU 0.339041
CYP1A2-inh 0.066
CYP1A2-sub 0.771
CYP2c19-inh 0.501
CYP2c19-sub 0.952
CYP2c9-inh 0.415
CYP2c9-sub 0.117
CYP2d6-inh 0.944
CYP2d6-sub 0.788
CYP3a4-inh 0.91
CYP3a4-sub 0.912
Excretion
CL 8.135
T12 0.368
Toxicity
hERG 0.704
Ames 0.298
ROA 0.912
SkinSen 0.88
Carcinogencity 0.943
EI 0.011
Respiratory 0.961
NR-Aromatase 0.061
Antiviral Prediction
Antiviral No
Prediction 0.61354
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