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Chemoinformaics analysis of Clauslactone J


Physiochemical Properties
Molecular Weight 356.374 nRot 6
Heavy Atom Molecular Weight 336.214 nRig 18
Exact Molecular Weight 356.126 nRing 3
Solubility: LogS -4.189 nHRing 2
Solubility: LogP 3.61 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 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 6 No. of Arom Bond 11
nHA 6 APOL 51.5479
nHD 0 BPOL 28.7441
Medicinal Chemistry Properties
QED 0.531
Synth 3.042
Natural Product Likeliness 1.218
NR-PPAR-gamma 0.468
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.011
HIA 0.008
CACO-2 -4.677
Distribution
MDCK 0.0000168
BBB 0.008
PPB 0.871017
VDSS 0.603
Metabolism
FU 0.0877151
CYP1A2-inh 0.9
CYP1A2-sub 0.873
CYP2c19-inh 0.713
CYP2c19-sub 0.079
CYP2c9-inh 0.778
CYP2c9-sub 0.89
CYP2d6-inh 0.553
CYP2d6-sub 0.865
CYP3a4-inh 0.39
CYP3a4-sub 0.284
Excretion
CL 12.91
T12 0.559
Toxicity
hERG 0.009
Ames 0.101
ROA 0.148
SkinSen 0.142
Carcinogencity 0.914
EI 0.018
Respiratory 0.091
NR-Aromatase 0.805
Antiviral Prediction
Antiviral Yes
Prediction 0.795924
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