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

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Chemoinformaics analysis of Aricine


Physiochemical Properties
Molecular Weight 382.46 nRot 2
Heavy Atom Molecular Weight 356.252 nRig 26
Exact Molecular Weight 382.189 nRing 5
Solubility: LogS -3.345 nHRing 4
Solubility: LogP 3.388 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 4 No. of Arom Bond 10
nHA 5 APOL 59.4846
nHD 1 BPOL 34.4394
Medicinal Chemistry Properties
QED 0.809
Synth 3.979
Natural Product Likeliness 1.266
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.316
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.891
Distribution
MDCK 0.0000155
BBB 0.993
PPB 0.871733
VDSS 1.7
Metabolism
FU 0.11631
CYP1A2-inh 0.765
CYP1A2-sub 0.954
CYP2c19-inh 0.483
CYP2c19-sub 0.912
CYP2c9-inh 0.229
CYP2c9-sub 0.485
CYP2d6-inh 0.935
CYP2d6-sub 0.908
CYP3a4-inh 0.885
CYP3a4-sub 0.918
Excretion
CL 4.938
T12 0.225
Toxicity
hERG 0.948
Ames 0.831
ROA 0.951
SkinSen 0.109
Carcinogencity 0.969
EI 0.012
Respiratory 0.974
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.653709
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A database of all the medicinal plants having PAN India presence.
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