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

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Chemoinformaics analysis of Adhatonine


Physiochemical Properties
Molecular Weight 335.407 nRot 3
Heavy Atom Molecular Weight 314.239 nRig 22
Exact Molecular Weight 335.163 nRing 4
Solubility: LogS -4.86 nHRing 2
Solubility: LogP 3.721 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 3 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 5 APOL 52.3067
nHD 1 BPOL 27.0913
Medicinal Chemistry Properties
QED 0.872
Synth 3.151
Natural Product Likeliness 0.107
NR-PPAR-gamma 0.296
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.948
Pgp-sub 0.055
HIA 0.005
CACO-2 -4.957
Distribution
MDCK 0.000022
BBB 0.81
PPB 0.953231
VDSS 1.352
Metabolism
FU 0.0403165
CYP1A2-inh 0.747
CYP1A2-sub 0.914
CYP2c19-inh 0.942
CYP2c19-sub 0.803
CYP2c9-inh 0.797
CYP2c9-sub 0.883
CYP2d6-inh 0.607
CYP2d6-sub 0.892
CYP3a4-inh 0.892
CYP3a4-sub 0.749
Excretion
CL 6.714
T12 0.251
Toxicity
hERG 0.294
Ames 0.758
ROA 0.601
SkinSen 0.264
Carcinogencity 0.773
EI 0.011
Respiratory 0.794
NR-Aromatase 0.33
Antiviral Prediction
Antiviral Yes
Prediction 0.785686
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A database of all the medicinal plants having PAN India presence.
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