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Chemoinformaics analysis of Serratumin A


Physiochemical Properties
Molecular Weight 342.344 nRot 6
Heavy Atom Molecular Weight 320.168 nRig 14
Exact Molecular Weight 342.131 nRing 2
Solubility: LogS -1.545 nHRing 2
Solubility: LogP 0.331 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 16 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 7 APOL 47.8054
nHD 4 BPOL 27.2786
Medicinal Chemistry Properties
QED 0.463
Synth 5.374
Natural Product Likeliness 2.327
NR-PPAR-gamma 0.132
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.032
HIA 0.035
CACO-2 -5.931
Distribution
MDCK 0.00144971
BBB 0.395
PPB 0.278962
VDSS 0.404
Metabolism
FU 0.721011
CYP1A2-inh 0.004
CYP1A2-sub 0.113
CYP2c19-inh 0.013
CYP2c19-sub 0.048
CYP2c9-inh 0.003
CYP2c9-sub 0.095
CYP2d6-inh 0.013
CYP2d6-sub 0.116
CYP3a4-inh 0.01
CYP3a4-sub 0.015
Excretion
CL 1.592
T12 0.543
Toxicity
hERG 0.009
Ames 0.786
ROA 0.313
SkinSen 0.163
Carcinogencity 0.05
EI 0.008
Respiratory 0.848
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.828551
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