OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Trifolione B


Physiochemical Properties
Molecular Weight 318.457 nRot 2
Heavy Atom Molecular Weight 288.217 nRig 18
Exact Molecular Weight 318.219 nRing 3
Solubility: LogS -1.793 nHRing 0
Solubility: LogP 2.08 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 55.8098
nHD 2 BPOL 30.9642
Medicinal Chemistry Properties
QED 0.768
Synth 4.965
Natural Product Likeliness 3.598
NR-PPAR-gamma 0.084
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.886
Pgp-sub 0.986
HIA 0.005
CACO-2 -4.738
Distribution
MDCK 0.0000152
BBB 0.797
PPB 0.502612
VDSS 0.801
Metabolism
FU 0.485895
CYP1A2-inh 0.009
CYP1A2-sub 0.539
CYP2c19-inh 0.017
CYP2c19-sub 0.703
CYP2c9-inh 0.032
CYP2c9-sub 0.044
CYP2d6-inh 0.003
CYP2d6-sub 0.031
CYP3a4-inh 0.919
CYP3a4-sub 0.454
Excretion
CL 7.953
T12 0.552
Toxicity
hERG 0.059
Ames 0.007
ROA 0.95
SkinSen 0.351
Carcinogencity 0.947
EI 0.117
Respiratory 0.985
NR-Aromatase 0.585
Antiviral Prediction
Antiviral No
Prediction 0.686648
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