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

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Chemoinformaics analysis of Atalanine


Physiochemical Properties
Molecular Weight 610.619 nRot 4
Heavy Atom Molecular Weight 580.379 nRig 38
Exact Molecular Weight 610.195 nRing 7
Solubility: LogS -5.821 nHRing 3
Solubility: LogP 5.464 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 45 No. of Aromatic Carbocycles 4
nHetero 11 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 28
No. of Oxygen atom 9 No. of Arom Bond 32
nHA 11 APOL 86.2018
nHD 4 BPOL 40.4602
Medicinal Chemistry Properties
QED 0.201
Synth 4.207
Natural Product Likeliness 1.244
NR-PPAR-gamma 0.925
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.161
Pgp-sub 0.868
HIA 0.883
CACO-2 -5.745
Distribution
MDCK 0.0000212
BBB 0.001
PPB 0.879101
VDSS 0.387
Metabolism
FU 0.0527978
CYP1A2-inh 0.318
CYP1A2-sub 0.873
CYP2c19-inh 0.432
CYP2c19-sub 0.138
CYP2c9-inh 0.752
CYP2c9-sub 0.923
CYP2d6-inh 0.189
CYP2d6-sub 0.267
CYP3a4-inh 0.13
CYP3a4-sub 0.12
Excretion
CL 1.211
T12 0.115
Toxicity
hERG 0.025
Ames 0.587
ROA 0.663
SkinSen 0.688
Carcinogencity 0.932
EI 0.888
Respiratory 0.087
NR-Aromatase 0.859
Antiviral Prediction
Antiviral Yes
Prediction 0.957236
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