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

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Chemoinformaics analysis of Fenugreekine


Physiochemical Properties
Molecular Weight 663.43 nRot 11
Heavy Atom Molecular Weight 636.214 nRig 30
Exact Molecular Weight 663.109 nRing 5
Solubility: LogS -1.057 nHRing 5
Solubility: LogP -4.145 No. of Aliphatic Rings 2
Acid Count 2 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 23 No. of Aromatic Hetero Cycles 3
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 7 No. of Arom Atom 15
No. of Oxygen atom 14 No. of Arom Bond 16
nHA 18 APOL 79.2614
nHD 8 BPOL 59.1806
Medicinal Chemistry Properties
QED 0.113
Synth 5.544
Natural Product Likeliness 0.92
NR-PPAR-gamma 0.117
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.996
HIA 0.915
CACO-2 -6.553
Distribution
MDCK 0.00000539
BBB 0.683
PPB 0.263819
VDSS 0.569
Metabolism
FU 0.632232
CYP1A2-inh 0.014
CYP1A2-sub 0.094
CYP2c19-inh 0.031
CYP2c19-sub 0.038
CYP2c9-inh 0.011
CYP2c9-sub 0.962
CYP2d6-inh 0.22
CYP2d6-sub 0.142
CYP3a4-inh 0.085
CYP3a4-sub 0.009
Excretion
CL 1.308
T12 0.901
Toxicity
hERG 0.021
Ames 0.104
ROA 0.095
SkinSen 0.17
Carcinogencity 0.271
EI 0.005
Respiratory 0.757
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.52691
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