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

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Chemoinformaics analysis of s-allyl amino acid


Physiochemical Properties
Molecular Weight 161.226 nRot 5
Heavy Atom Molecular Weight 150.138 nRig 2
Exact Molecular Weight 161.051 nRing 0
Solubility: LogS -1.728 nHRing 0
Solubility: LogP -1.992 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
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 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 22.9587
nHD 2 BPOL 13.7933
Medicinal Chemistry Properties
QED 0.45
Synth 3.237
Natural Product Likeliness 0.892
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.003
HIA 0.008
CACO-2 -5.628
Distribution
MDCK 0.00000671
BBB 0.531
PPB 0.329675
VDSS 0.408
Metabolism
FU 0.599916
CYP1A2-inh 0.016
CYP1A2-sub 0.074
CYP2c19-inh 0.039
CYP2c19-sub 0.063
CYP2c9-inh 0.03
CYP2c9-sub 0.455
CYP2d6-inh 0.012
CYP2d6-sub 0.272
CYP3a4-inh 0.022
CYP3a4-sub 0.059
Excretion
CL 8.186
T12 0.832
Toxicity
hERG 0.016
Ames 0.015
ROA 0.332
SkinSen 0.291
Carcinogencity 0.301
EI 0.199
Respiratory 0.524
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.953695
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A database of all the medicinal plants having PAN India presence.
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