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

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Chemoinformaics analysis of Cerasinone


Physiochemical Properties
Molecular Weight 330.336 nRot 4
Heavy Atom Molecular Weight 312.192 nRig 18
Exact Molecular Weight 330.11 nRing 3
Solubility: LogS -3.979 nHRing 1
Solubility: LogP 2.421 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 46.8743
nHD 1 BPOL 25.8697
Medicinal Chemistry Properties
QED 0.928
Synth 2.829
Natural Product Likeliness 1.449
NR-PPAR-gamma 0.658
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.011
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.663
Distribution
MDCK 0.0000357
BBB 0.094
PPB 0.842926
VDSS 0.753
Metabolism
FU 0.125649
CYP1A2-inh 0.784
CYP1A2-sub 0.942
CYP2c19-inh 0.934
CYP2c19-sub 0.826
CYP2c9-inh 0.84
CYP2c9-sub 0.935
CYP2d6-inh 0.613
CYP2d6-sub 0.921
CYP3a4-inh 0.893
CYP3a4-sub 0.722
Excretion
CL 11.166
T12 0.423
Toxicity
hERG 0.067
Ames 0.234
ROA 0.607
SkinSen 0.403
Carcinogencity 0.39
EI 0.487
Respiratory 0.935
NR-Aromatase 0.324
Antiviral Prediction
Antiviral Yes
Prediction 0.805225
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A database of all the medicinal plants having PAN India presence.
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