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

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Chemoinformaics analysis of FETIDINE


Physiochemical Properties
Molecular Weight 682.814 nRot 10
Heavy Atom Molecular Weight 636.446 nRig 37
Exact Molecular Weight 682.325 nRing 7
Solubility: LogS -3.757 nHRing 2
Solubility: LogP 5.216 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 1
Atoms Count 96 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 50 No. of Aromatic Carbocycles 4
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 40 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 8 No. of Arom Bond 24
nHA 10 APOL 106.088
nHD 1 BPOL 61.7195
Medicinal Chemistry Properties
QED 0.194
Synth 4.015
Natural Product Likeliness 1.07
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.995
Pgp-sub 0.036
HIA 0.006
CACO-2 -5.733
Distribution
MDCK 0.0000305
BBB 0.066
PPB 0.697449
VDSS 1.114
Metabolism
FU 0.27134
CYP1A2-inh 0.026
CYP1A2-sub 0.985
CYP2c19-inh 0.035
CYP2c19-sub 0.971
CYP2c9-inh 0.006
CYP2c9-sub 0.698
CYP2d6-inh 0.001
CYP2d6-sub 0.967
CYP3a4-inh 0.077
CYP3a4-sub 0.961
Excretion
CL 8.216
T12 0.259
Toxicity
hERG 0.952
Ames 0.059
ROA 0.302
SkinSen 0.667
Carcinogencity 0.014
EI 0.004
Respiratory 0.502
NR-Aromatase 0.448
Antiviral Prediction
Antiviral Yes
Prediction 0.947629
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A database of all the medicinal plants having PAN India presence.
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