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

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Chemoinformaics analysis of Trifolione D


Physiochemical Properties
Molecular Weight 334.456 nRot 3
Heavy Atom Molecular Weight 304.216 nRig 18
Exact Molecular Weight 334.214 nRing 3
Solubility: LogS -1.726 nHRing 0
Solubility: LogP 1.558 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 4 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 4 No. of Arom Bond 0
nHA 4 APOL 56.6118
nHD 3 BPOL 30.9642
Medicinal Chemistry Properties
QED 0.692
Synth 4.993
Natural Product Likeliness 3.203
NR-PPAR-gamma 0.356
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.075
Pgp-sub 0.989
HIA 0.008
CACO-2 -4.807
Distribution
MDCK 0.00000914
BBB 0.367
PPB 0.288435
VDSS 0.7
Metabolism
FU 0.697259
CYP1A2-inh 0.009
CYP1A2-sub 0.116
CYP2c19-inh 0.015
CYP2c19-sub 0.585
CYP2c9-inh 0.021
CYP2c9-sub 0.046
CYP2d6-inh 0.002
CYP2d6-sub 0.044
CYP3a4-inh 0.864
CYP3a4-sub 0.326
Excretion
CL 6.052
T12 0.751
Toxicity
hERG 0.024
Ames 0.014
ROA 0.959
SkinSen 0.167
Carcinogencity 0.945
EI 0.124
Respiratory 0.987
NR-Aromatase 0.523
Antiviral Prediction
Antiviral Yes
Prediction 0.664101
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