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Chemoinformaics analysis of Longikaurin A


Physiochemical Properties
Molecular Weight 348.439 nRot 0
Heavy Atom Molecular Weight 320.215 nRig 24
Exact Molecular Weight 348.194 nRing 6
Solubility: LogS -3.072 nHRing 2
Solubility: LogP 1.77 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 56.0802
nHD 3 BPOL 30.6938
Medicinal Chemistry Properties
QED 0.576
Synth 6.715
Natural Product Likeliness 3.854
NR-PPAR-gamma 0.414
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.028
CACO-2 -4.993
Distribution
MDCK 0.0000534
BBB 0.965
PPB 0.789165
VDSS 1.362
Metabolism
FU 0.230888
CYP1A2-inh 0.012
CYP1A2-sub 0.367
CYP2c19-inh 0.014
CYP2c19-sub 0.795
CYP2c9-inh 0.037
CYP2c9-sub 0.125
CYP2d6-inh 0.005
CYP2d6-sub 0.337
CYP3a4-inh 0.044
CYP3a4-sub 0.171
Excretion
CL 7.193
T12 0.048
Toxicity
hERG 0.013
Ames 0.187
ROA 0.944
SkinSen 0.059
Carcinogencity 0.249
EI 0.008
Respiratory 0.964
NR-Aromatase 0.948
Antiviral Prediction
Antiviral Yes
Prediction 0.554721
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