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Chemoinformaics analysis of Longikaurin E


Physiochemical Properties
Molecular Weight 390.476 nRot 1
Heavy Atom Molecular Weight 360.236 nRig 25
Exact Molecular Weight 390.204 nRing 6
Solubility: LogS -3.379 nHRing 2
Solubility: LogP 2.12 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 58 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 61.5558
nHD 2 BPOL 35.3042
Medicinal Chemistry Properties
QED 0.525
Synth 6.771
Natural Product Likeliness 3.922
NR-PPAR-gamma 0.638
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.536
Pgp-sub 0
HIA 0.076
CACO-2 -5.089
Distribution
MDCK 0.0000343
BBB 0.946
PPB 0.755733
VDSS 1.264
Metabolism
FU 0.342662
CYP1A2-inh 0.006
CYP1A2-sub 0.16
CYP2c19-inh 0.019
CYP2c19-sub 0.845
CYP2c9-inh 0.05
CYP2c9-sub 0.101
CYP2d6-inh 0.005
CYP2d6-sub 0.201
CYP3a4-inh 0.126
CYP3a4-sub 0.361
Excretion
CL 4.764
T12 0.071
Toxicity
hERG 0.004
Ames 0.174
ROA 0.903
SkinSen 0.026
Carcinogencity 0.665
EI 0.009
Respiratory 0.864
NR-Aromatase 0.93
Antiviral Prediction
Antiviral Yes
Prediction 0.682314
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