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Chemoinformaics analysis of Chalepensin


Physiochemical Properties
Molecular Weight 254.285 nRot 2
Heavy Atom Molecular Weight 240.173 nRig 17
Exact Molecular Weight 254.094 nRing 3
Solubility: LogS -6.555 nHRing 2
Solubility: LogP 4.308 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 3 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 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 3 No. of Arom Bond 15
nHA 3 APOL 38.4611
nHD 0 BPOL 18.3849
Medicinal Chemistry Properties
QED 0.512
Synth 2.926
Natural Product Likeliness 1.502
NR-PPAR-gamma 0.07
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.968
Pgp-sub 0.158
HIA 0.004
CACO-2 -4.756
Distribution
MDCK 0.0000217
BBB 0.015
PPB 0.949917
VDSS 0.709
Metabolism
FU 0.072803
CYP1A2-inh 0.982
CYP1A2-sub 0.701
CYP2c19-inh 0.951
CYP2c19-sub 0.133
CYP2c9-inh 0.713
CYP2c9-sub 0.874
CYP2d6-inh 0.823
CYP2d6-sub 0.839
CYP3a4-inh 0.691
CYP3a4-sub 0.224
Excretion
CL 1.345
T12 0.142
Toxicity
hERG 0.032
Ames 0.008
ROA 0.492
SkinSen 0.279
Carcinogencity 0.681
EI 0.953
Respiratory 0.692
NR-Aromatase 0.431
Antiviral Prediction
Antiviral Yes
Prediction 0.706562
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