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

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Chemoinformaics analysis of Cyloartocarpin


Physiochemical Properties
Molecular Weight 434.488 nRot 4
Heavy Atom Molecular Weight 408.28 nRig 24
Exact Molecular Weight 434.173 nRing 4
Solubility: LogS -3.339 nHRing 2
Solubility: LogP 5.787 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
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 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 65.5686
nHD 2 BPOL 32.1594
Medicinal Chemistry Properties
QED 0.493
Synth 3.848
Natural Product Likeliness 2.192
NR-PPAR-gamma 0.866
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.92
Pgp-sub 0.076
HIA 0.027
CACO-2 -4.842
Distribution
MDCK 0.0000131
BBB 0.007
PPB 0.945452
VDSS 0.736
Metabolism
FU 0.0829149
CYP1A2-inh 0.283
CYP1A2-sub 0.919
CYP2c19-inh 0.935
CYP2c19-sub 0.398
CYP2c9-inh 0.921
CYP2c9-sub 0.962
CYP2d6-inh 0.681
CYP2d6-sub 0.675
CYP3a4-inh 0.405
CYP3a4-sub 0.238
Excretion
CL 1.467
T12 0.149
Toxicity
hERG 0.019
Ames 0.779
ROA 0.47
SkinSen 0.314
Carcinogencity 0.102
EI 0.617
Respiratory 0.811
NR-Aromatase 0.97
Antiviral Prediction
Antiviral Yes
Prediction 0.781867
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A database of all the medicinal plants having PAN India presence.
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