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

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Chemoinformaics analysis of Fagomine


Physiochemical Properties
Molecular Weight 147.174 nRot 1
Heavy Atom Molecular Weight 134.07 nRig 20
Exact Molecular Weight 147.09 nRing 1
Solubility: LogS -4.093 nHRing 1
Solubility: LogP 3.282 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 1
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 22.1943
nHD 4 BPOL 13.6117
Medicinal Chemistry Properties
QED 0.558
Synth 2.927
Natural Product Likeliness 1.538
NR-PPAR-gamma 0.786
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.034
Pgp-sub 0.009
HIA 0.047
CACO-2 -4.918
Distribution
MDCK 0.0000102
BBB 0.011
PPB 0.948031
VDSS 0.676
Metabolism
FU 0.100448
CYP1A2-inh 0.889
CYP1A2-sub 0.96
CYP2c19-inh 0.277
CYP2c19-sub 0.202
CYP2c9-inh 0.657
CYP2c9-sub 0.942
CYP2d6-inh 0.404
CYP2d6-sub 0.731
CYP3a4-inh 0.255
CYP3a4-sub 0.119
Excretion
CL 1.714
T12 0.663
Toxicity
hERG 0.049
Ames 0.364
ROA 0.199
SkinSen 0.732
Carcinogencity 0.025
EI 0.71
Respiratory 0.087
NR-Aromatase 0.711
Antiviral Prediction
Antiviral No
Prediction 0.970717
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A database of all the medicinal plants having PAN India presence.
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