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Chemoinformaics analysis of Clauslactone I


Physiochemical Properties
Molecular Weight 360.362 nRot 6
Heavy Atom Molecular Weight 340.202 nRig 19
Exact Molecular Weight 360.121 nRing 3
Solubility: LogS -2.895 nHRing 2
Solubility: LogP 2.267 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 7 No. of Arom Bond 11
nHA 7 APOL 50.6799
nHD 2 BPOL 27.0081
Medicinal Chemistry Properties
QED 0.457
Synth 3.776
Natural Product Likeliness 1.744
NR-PPAR-gamma 0.873
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.068
Pgp-sub 0.003
HIA 0.049
CACO-2 -4.86
Distribution
MDCK 0.0000532
BBB 0.165
PPB 0.876012
VDSS 1.048
Metabolism
FU 0.0773967
CYP1A2-inh 0.51
CYP1A2-sub 0.368
CYP2c19-inh 0.26
CYP2c19-sub 0.143
CYP2c9-inh 0.123
CYP2c9-sub 0.65
CYP2d6-inh 0.319
CYP2d6-sub 0.755
CYP3a4-inh 0.181
CYP3a4-sub 0.301
Excretion
CL 10.88
T12 0.282
Toxicity
hERG 0.023
Ames 0.027
ROA 0.367
SkinSen 0.098
Carcinogencity 0.969
EI 0.021
Respiratory 0.011
NR-Aromatase 0.828
Antiviral Prediction
Antiviral Yes
Prediction 0.756062
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