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

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Chemoinformaics analysis of Cinchoni(di)none


Physiochemical Properties
Molecular Weight 292.382 nRot 3
Heavy Atom Molecular Weight 272.222 nRig 22
Exact Molecular Weight 292.158 nRing 5
Solubility: LogS -3.162 nHRing 4
Solubility: LogP 3.193 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 3
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 10
No. of Oxygen atom 1 No. of Arom Bond 11
nHA 3 APOL 48.0679
nHD 0 BPOL 23.7821
Medicinal Chemistry Properties
QED 0.643
Synth 4.329
Natural Product Likeliness 0.285
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.959
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.613
Distribution
MDCK 0.000021
BBB 0.915
PPB 0.888823
VDSS 2.871
Metabolism
FU 0.141639
CYP1A2-inh 0.516
CYP1A2-sub 0.858
CYP2c19-inh 0.566
CYP2c19-sub 0.855
CYP2c9-inh 0.257
CYP2c9-sub 0.246
CYP2d6-inh 0.954
CYP2d6-sub 0.92
CYP3a4-inh 0.88
CYP3a4-sub 0.56
Excretion
CL 2.738
T12 0.099
Toxicity
hERG 0.648
Ames 0.631
ROA 0.245
SkinSen 0.04
Carcinogencity 0.499
EI 0.014
Respiratory 0.88
NR-Aromatase 0.009
Antiviral Prediction
Antiviral Yes
Prediction 0.670687
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A database of all the medicinal plants having PAN India presence.
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