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

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Chemoinformaics analysis of Curcolone


Physiochemical Properties
Molecular Weight 246.306 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 16
Exact Molecular Weight 246.126 nRing 3
Solubility: LogS -3.976 nHRing 1
Solubility: LogP 2.435 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 3 APOL 39.4583
nHD 1 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.765
Synth 4.176
Natural Product Likeliness 2.899
NR-PPAR-gamma 0.133
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.165
Pgp-sub 0.263
HIA 0.028
CACO-2 -4.778
Distribution
MDCK 0.0000215
BBB 0.082
PPB 0.937855
VDSS 2.469
Metabolism
FU 0.0357338
CYP1A2-inh 0.827
CYP1A2-sub 0.682
CYP2c19-inh 0.343
CYP2c19-sub 0.602
CYP2c9-inh 0.331
CYP2c9-sub 0.313
CYP2d6-inh 0.745
CYP2d6-sub 0.606
CYP3a4-inh 0.133
CYP3a4-sub 0.314
Excretion
CL 13.428
T12 0.346
Toxicity
hERG 0.024
Ames 0.107
ROA 0.637
SkinSen 0.122
Carcinogencity 0.903
EI 0.017
Respiratory 0.971
NR-Aromatase 0.773
Antiviral Prediction
Antiviral Yes
Prediction 0.676876
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A database of all the medicinal plants having PAN India presence.
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