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

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Chemoinformaics analysis of Cycloartinone


Physiochemical Properties
Molecular Weight 424.713 nRot 4
Heavy Atom Molecular Weight 376.329 nRig 24
Exact Molecular Weight 424.371 nRing 5
Solubility: LogS -6.773 nHRing 0
Solubility: LogP 7.514 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 82.9081
nHD 0 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.414
Synth 5.364
Natural Product Likeliness 3.271
NR-PPAR-gamma 0.348
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.007
Pgp-sub 0
HIA 0.044
CACO-2 -5.038
Distribution
MDCK 0.000008
BBB 0.284
PPB 0.994607
VDSS 1.888
Metabolism
FU 0.0161898
CYP1A2-inh 0.034
CYP1A2-sub 0.449
CYP2c19-inh 0.1
CYP2c19-sub 0.968
CYP2c9-inh 0.117
CYP2c9-sub 0.714
CYP2d6-inh 0.119
CYP2d6-sub 0.511
CYP3a4-inh 0.357
CYP3a4-sub 0.376
Excretion
CL 19.517
T12 0.019
Toxicity
hERG 0.103
Ames 0.017
ROA 0.167
SkinSen 0.077
Carcinogencity 0.085
EI 0.228
Respiratory 0.964
NR-Aromatase 0.448
Antiviral Prediction
Antiviral No
Prediction 0.668074
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A database of all the medicinal plants having PAN India presence.
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