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Chemoinformaics analysis of Millettocalyxin C


Physiochemical Properties
Molecular Weight 322.316 nRot 3
Heavy Atom Molecular Weight 308.204 nRig 22
Exact Molecular Weight 322.084 nRing 4
Solubility: LogS -6.503 nHRing 2
Solubility: LogP 4.159 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 2
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 0 No. of Arom Atom 19
No. of Oxygen atom 5 No. of Arom Bond 21
nHA 5 APOL 45.0751
nHD 0 BPOL 21.8569
Medicinal Chemistry Properties
QED 0.565
Synth 2.359
Natural Product Likeliness 0.671
NR-PPAR-gamma 0.026
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.985
Pgp-sub 0.012
HIA 0.006
CACO-2 -4.674
Distribution
MDCK 0.0000447
BBB 0.014
PPB 0.84937
VDSS 0.555
Metabolism
FU 0.114804
CYP1A2-inh 0.969
CYP1A2-sub 0.953
CYP2c19-inh 0.855
CYP2c19-sub 0.129
CYP2c9-inh 0.749
CYP2c9-sub 0.935
CYP2d6-inh 0.667
CYP2d6-sub 0.947
CYP3a4-inh 0.847
CYP3a4-sub 0.289
Excretion
CL 6.464
T12 0.149
Toxicity
hERG 0.046
Ames 0.504
ROA 0.489
SkinSen 0.062
Carcinogencity 0.749
EI 0.467
Respiratory 0.783
NR-Aromatase 0.89
Antiviral Prediction
Antiviral Yes
Prediction 0.714781
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