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Chemoinformaics analysis of Clauslactone F


Physiochemical Properties
Molecular Weight 342.347 nRot 5
Heavy Atom Molecular Weight 324.203 nRig 22
Exact Molecular Weight 342.11 nRing 4
Solubility: LogS -3.886 nHRing 3
Solubility: LogP 2.436 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 6 No. of Arom Bond 11
nHA 6 APOL 48.5443
nHD 0 BPOL 26.7377
Medicinal Chemistry Properties
QED 0.36
Synth 4.037
Natural Product Likeliness 2.056
NR-PPAR-gamma 0.972
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.982
Pgp-sub 0
HIA 0.006
CACO-2 -4.741
Distribution
MDCK 0.0000248
BBB 0.039
PPB 0.889161
VDSS 0.953
Metabolism
FU 0.0525205
CYP1A2-inh 0.483
CYP1A2-sub 0.626
CYP2c19-inh 0.627
CYP2c19-sub 0.317
CYP2c9-inh 0.457
CYP2c9-sub 0.422
CYP2d6-inh 0.297
CYP2d6-sub 0.861
CYP3a4-inh 0.392
CYP3a4-sub 0.321
Excretion
CL 14.902
T12 0.315
Toxicity
hERG 0.041
Ames 0.522
ROA 0.18
SkinSen 0.735
Carcinogencity 0.942
EI 0.073
Respiratory 0.05
NR-Aromatase 0.625
Antiviral Prediction
Antiviral Yes
Prediction 0.729347
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