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

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Chemoinformaics analysis of Tokorogenin


Physiochemical Properties
Molecular Weight 448.644 nRot 0
Heavy Atom Molecular Weight 404.292 nRig 30
Exact Molecular Weight 448.319 nRing 6
Solubility: LogS -4.374 nHRing 2
Solubility: LogP 3.638 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 76 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 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 78.4389
nHD 3 BPOL 47.6131
Medicinal Chemistry Properties
QED 0.526
Synth 5.559
Natural Product Likeliness 3.319
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.012
Pgp-sub 0.017
HIA 0.021
CACO-2 -4.82
Distribution
MDCK 0.000101047
BBB 0.518
PPB 0.946072
VDSS 1.471
Metabolism
FU 0.0227348
CYP1A2-inh 0.006
CYP1A2-sub 0.361
CYP2c19-inh 0.008
CYP2c19-sub 0.876
CYP2c9-inh 0.038
CYP2c9-sub 0.195
CYP2d6-inh 0
CYP2d6-sub 0.819
CYP3a4-inh 0.026
CYP3a4-sub 0.202
Excretion
CL 23.701
T12 0.041
Toxicity
hERG 0.121
Ames 0.046
ROA 0.563
SkinSen 0.416
Carcinogencity 0.017
EI 0.006
Respiratory 0.844
NR-Aromatase 0.011
Antiviral Prediction
Antiviral Yes
Prediction 0.722742
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