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Chemoinformaics analysis of Clauslactone B


Physiochemical Properties
Molecular Weight 376.361 nRot 3
Heavy Atom Molecular Weight 356.201 nRig 23
Exact Molecular Weight 376.116 nRing 4
Solubility: LogS -3.427 nHRing 3
Solubility: LogP 1.386 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 8 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 8 No. of Arom Bond 11
nHA 8 APOL 51.4819
nHD 2 BPOL 28.7441
Medicinal Chemistry Properties
QED 0.605
Synth 4.523
Natural Product Likeliness 2.315
NR-PPAR-gamma 0.962
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.892
Pgp-sub 0.002
HIA 0.01
CACO-2 -4.954
Distribution
MDCK 0.0000348
BBB 0.218
PPB 0.830648
VDSS 0.856
Metabolism
FU 0.111322
CYP1A2-inh 0.124
CYP1A2-sub 0.57
CYP2c19-inh 0.072
CYP2c19-sub 0.594
CYP2c9-inh 0.081
CYP2c9-sub 0.509
CYP2d6-inh 0.287
CYP2d6-sub 0.478
CYP3a4-inh 0.219
CYP3a4-sub 0.38
Excretion
CL 8.282
T12 0.461
Toxicity
hERG 0.02
Ames 0.022
ROA 0.085
SkinSen 0.088
Carcinogencity 0.945
EI 0.01
Respiratory 0.004
NR-Aromatase 0.749
Antiviral Prediction
Antiviral Yes
Prediction 0.573617
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