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

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Chemoinformaics analysis of Atidine


Physiochemical Properties
Molecular Weight 359.51 nRot 2
Heavy Atom Molecular Weight 326.246 nRig 25
Exact Molecular Weight 359.246 nRing 6
Solubility: LogS -3.552 nHRing 1
Solubility: LogP 1.739 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 5
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 62.2502
nHD 2 BPOL 35.6838
Medicinal Chemistry Properties
QED 0.743
Synth 6.523
Natural Product Likeliness 2.423
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.994
HIA 0.005
CACO-2 -5.534
Distribution
MDCK 0.00000434
BBB 0.968
PPB 0.437623
VDSS 1.623
Metabolism
FU 0.693103
CYP1A2-inh 0.01
CYP1A2-sub 0.25
CYP2c19-inh 0.014
CYP2c19-sub 0.835
CYP2c9-inh 0.011
CYP2c9-sub 0.072
CYP2d6-inh 0.06
CYP2d6-sub 0.725
CYP3a4-inh 0.464
CYP3a4-sub 0.411
Excretion
CL 5.88
T12 0.451
Toxicity
hERG 0.165
Ames 0.019
ROA 0.938
SkinSen 0.792
Carcinogencity 0.55
EI 0.027
Respiratory 0.986
NR-Aromatase 0.615
Antiviral Prediction
Antiviral No
Prediction 0.56676
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A database of all the medicinal plants having PAN India presence.
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