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

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Chemoinformaics analysis of Curcumin


Physiochemical Properties
Molecular Weight 368.385 nRot 8
Heavy Atom Molecular Weight 348.225 nRig 16
Exact Molecular Weight 368.126 nRing 2
Solubility: LogS -3.921 nHRing 0
Solubility: LogP 2.742 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 53.2179
nHD 2 BPOL 25.2721
Medicinal Chemistry Properties
QED 0.548
Synth 2.426
Natural Product Likeliness 0.722
NR-PPAR-gamma 0.957
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.284
Pgp-sub 0.014
HIA 0.06
CACO-2 -4.834
Distribution
MDCK 0.0000163
BBB 0.103
PPB 0.997995
VDSS 0.369
Metabolism
FU 0.0104929
CYP1A2-inh 0.593
CYP1A2-sub 0.758
CYP2c19-inh 0.287
CYP2c19-sub 0.12
CYP2c9-inh 0.661
CYP2c9-sub 0.906
CYP2d6-inh 0.037
CYP2d6-sub 0.895
CYP3a4-inh 0.674
CYP3a4-sub 0.517
Excretion
CL 13.839
T12 0.948
Toxicity
hERG 0.214
Ames 0.234
ROA 0.896
SkinSen 0.958
Carcinogencity 0.706
EI 0.792
Respiratory 0.951
NR-Aromatase 0.619
Antiviral Prediction
Antiviral No
Prediction 0.794641
OSADHI

A database of all the medicinal plants having PAN India presence.
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