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

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Chemoinformaics analysis of Thevetioside F


Physiochemical Properties
Molecular Weight 476.742 nRot 5
Heavy Atom Molecular Weight 424.326 nRig 21
Exact Molecular Weight 476.387 nRing 5
Solubility: LogS -4.252 nHRing 0
Solubility: LogP 5.144 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 87.9812
nHD 4 BPOL 52.1668
Medicinal Chemistry Properties
QED 0.41
Synth 4.905
Natural Product Likeliness 3.088
NR-PPAR-gamma 0.18
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.77
Pgp-sub 0.001
HIA 0.014
CACO-2 -4.811
Distribution
MDCK 0.000012
BBB 0.785
PPB 0.92767
VDSS 1.165
Metabolism
FU 0.0458689
CYP1A2-inh 0.012
CYP1A2-sub 0.454
CYP2c19-inh 0.031
CYP2c19-sub 0.955
CYP2c9-inh 0.124
CYP2c9-sub 0.496
CYP2d6-inh 0.009
CYP2d6-sub 0.859
CYP3a4-inh 0.107
CYP3a4-sub 0.392
Excretion
CL 14.074
T12 0.03
Toxicity
hERG 0.036
Ames 0.018
ROA 0.041
SkinSen 0.295
Carcinogencity 0.008
EI 0.017
Respiratory 0.871
NR-Aromatase 0.37
Antiviral Prediction
Antiviral Yes
Prediction 0.584769
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