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

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Chemoinformaics analysis of ARCTINONE-B


Physiochemical Properties
Molecular Weight 246.356 nRot 2
Heavy Atom Molecular Weight 236.276 nRig 12
Exact Molecular Weight 246.017 nRing 2
Solubility: LogS -5.463 nHRing 2
Solubility: LogP 4.346 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 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 13 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 34.9799
nHD 0 BPOL 15.8201
Medicinal Chemistry Properties
QED 0.577
Synth 2.798
Natural Product Likeliness 0.828
NR-PPAR-gamma 0.973
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.022
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.183
Distribution
MDCK 0.00000964
BBB 0.01
PPB 1.01405
VDSS 1.576
Metabolism
FU 0.0129076
CYP1A2-inh 0.986
CYP1A2-sub 0.751
CYP2c19-inh 0.934
CYP2c19-sub 0.156
CYP2c9-inh 0.903
CYP2c9-sub 0.652
CYP2d6-inh 0.674
CYP2d6-sub 0.597
CYP3a4-inh 0.846
CYP3a4-sub 0.548
Excretion
CL 1.321
T12 0.011
Toxicity
hERG 0.005
Ames 0.451
ROA 0.043
SkinSen 0.801
Carcinogencity 0.853
EI 0.973
Respiratory 0.774
NR-Aromatase 0.874
Antiviral Prediction
Antiviral No
Prediction 0.698006
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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