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

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Chemoinformaics analysis of ARCTINOL-A


Physiochemical Properties
Molecular Weight 234.345 nRot 2
Heavy Atom Molecular Weight 224.265 nRig 11
Exact Molecular Weight 234.017 nRing 2
Solubility: LogS -5.377 nHRing 2
Solubility: LogP 4.101 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 3 APOL 33.3099
nHD 1 BPOL 14.9521
Medicinal Chemistry Properties
QED 0.79
Synth 2.925
Natural Product Likeliness 1.076
NR-PPAR-gamma 0.974
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.168
Distribution
MDCK 0.0000101
BBB 0.02
PPB 1.00294
VDSS 1.476
Metabolism
FU 0.0128894
CYP1A2-inh 0.988
CYP1A2-sub 0.718
CYP2c19-inh 0.953
CYP2c19-sub 0.245
CYP2c9-inh 0.914
CYP2c9-sub 0.749
CYP2d6-inh 0.718
CYP2d6-sub 0.815
CYP3a4-inh 0.794
CYP3a4-sub 0.644
Excretion
CL 2.809
T12 0.027
Toxicity
hERG 0.006
Ames 0.152
ROA 0.048
SkinSen 0.796
Carcinogencity 0.743
EI 0.965
Respiratory 0.506
NR-Aromatase 0.896
Antiviral Prediction
Antiviral No
Prediction 0.654001
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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