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

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Chemoinformaics analysis of Cinchonamine


Physiochemical Properties
Molecular Weight 296.414 nRot 4
Heavy Atom Molecular Weight 272.222 nRig 20
Exact Molecular Weight 296.189 nRing 5
Solubility: LogS -2.615 nHRing 4
Solubility: LogP 2.977 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 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 24 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 9
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 2 APOL 50.735
nHD 2 BPOL 26.357
Medicinal Chemistry Properties
QED 0.85
Synth 4.47
Natural Product Likeliness 1.008
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.964
Pgp-sub 0.016
HIA 0.006
CACO-2 -4.83
Distribution
MDCK 0.0000134
BBB 0.762
PPB 0.763333
VDSS 2.115
Metabolism
FU 0.232639
CYP1A2-inh 0.266
CYP1A2-sub 0.942
CYP2c19-inh 0.185
CYP2c19-sub 0.539
CYP2c9-inh 0.033
CYP2c9-sub 0.296
CYP2d6-inh 0.9
CYP2d6-sub 0.92
CYP3a4-inh 0.425
CYP3a4-sub 0.787
Excretion
CL 5.926
T12 0.451
Toxicity
hERG 0.489
Ames 0.018
ROA 0.819
SkinSen 0.043
Carcinogencity 0.621
EI 0.033
Respiratory 0.955
NR-Aromatase 0.012
Antiviral Prediction
Antiviral Yes
Prediction 0.569749
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