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Chemoinformaics analysis of Chrycorin


Physiochemical Properties
Molecular Weight 220.293 nRot 1
Heavy Atom Molecular Weight 208.197 nRig 16
Exact Molecular Weight 220.056 nRing 3
Solubility: LogS -3.566 nHRing 2
Solubility: LogP 2.712 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 3 APOL 32.5455
nHD 0 BPOL 17.1025
Medicinal Chemistry Properties
QED 0.727
Synth 3.771
Natural Product Likeliness -0.195
NR-PPAR-gamma 0.325
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.047
Pgp-sub 0
HIA 0.007
CACO-2 -4.605
Distribution
MDCK 0.000056
BBB 0.778
PPB 0.877002
VDSS 0.567
Metabolism
FU 0.0577153
CYP1A2-inh 0.762
CYP1A2-sub 0.846
CYP2c19-inh 0.692
CYP2c19-sub 0.885
CYP2c9-inh 0.212
CYP2c9-sub 0.365
CYP2d6-inh 0.243
CYP2d6-sub 0.41
CYP3a4-inh 0.319
CYP3a4-sub 0.68
Excretion
CL 4.325
T12 0.088
Toxicity
hERG 0.016
Ames 0.586
ROA 0.239
SkinSen 0.724
Carcinogencity 0.687
EI 0.302
Respiratory 0.947
NR-Aromatase 0.034
Antiviral Prediction
Antiviral No
Prediction 0.615432
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