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

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Chemoinformaics analysis of cinchonain iii b


Physiochemical Properties
Molecular Weight 740.67 nRot 4
Heavy Atom Molecular Weight 708.414 nRig 46
Exact Molecular Weight 740.174 nRing 8
Solubility: LogS -3.915 nHRing 3
Solubility: LogP 3.186 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 86 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 54 No. of Aromatic Carbocycles 5
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 15 No. of Arom Bond 30
nHA 15 APOL 98.4974
nHD 11 BPOL 38.1786
Medicinal Chemistry Properties
QED 0.07
Synth 5.075
Natural Product Likeliness 1.464
NR-PPAR-gamma 0.92
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.05
Pgp-sub 0
HIA 0.942
CACO-2 -6.758
Distribution
MDCK 0.00000452
BBB 0.001
PPB 0.879886
VDSS 0.22
Metabolism
FU 0.0830258
CYP1A2-inh 0.005
CYP1A2-sub 0.09
CYP2c19-inh 0.021
CYP2c19-sub 0.043
CYP2c9-inh 0.41
CYP2c9-sub 0.928
CYP2d6-inh 0
CYP2d6-sub 0.195
CYP3a4-inh 0.036
CYP3a4-sub 0.837
Excretion
CL 12.564
T12 0.492
Toxicity
hERG 0.011
Ames 0.176
ROA 0.962
SkinSen 0.958
Carcinogencity 0.028
EI 0.908
Respiratory 0.011
NR-Aromatase 0.399
Antiviral Prediction
Antiviral Yes
Prediction 0.871543
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