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

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Chemoinformaics analysis of Artonin P


Physiochemical Properties
Molecular Weight 448.427 nRot 1
Heavy Atom Molecular Weight 428.267 nRig 33
Exact Molecular Weight 448.116 nRing 6
Solubility: LogS -4.215 nHRing 3
Solubility: LogP 4.169 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 33 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 25 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 8 No. of Arom Bond 11
nHA 8 APOL 61.5019
nHD 2 BPOL 27.8761
Medicinal Chemistry Properties
QED 0.306
Synth 5.009
Natural Product Likeliness 2.6
NR-PPAR-gamma 0.963
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.17
Pgp-sub 0.002
HIA 0.497
CACO-2 -4.786
Distribution
MDCK 0.0000205
BBB 0.08
PPB 0.835002
VDSS 1.057
Metabolism
FU 0.0744501
CYP1A2-inh 0.083
CYP1A2-sub 0.959
CYP2c19-inh 0.077
CYP2c19-sub 0.652
CYP2c9-inh 0.275
CYP2c9-sub 0.089
CYP2d6-inh 0.06
CYP2d6-sub 0.131
CYP3a4-inh 0.644
CYP3a4-sub 0.923
Excretion
CL 2.964
T12 0.172
Toxicity
hERG 0.001
Ames 0.929
ROA 0.983
SkinSen 0.855
Carcinogencity 0.975
EI 0.153
Respiratory 0.861
NR-Aromatase 0.91
Antiviral Prediction
Antiviral Yes
Prediction 0.665435
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A database of all the medicinal plants having PAN India presence.
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