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

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Chemoinformaics analysis of cinchonain 1 b


Physiochemical Properties
Molecular Weight 450.443 nRot 2
Heavy Atom Molecular Weight 428.267 nRig 29
Exact Molecular Weight 450.131 nRing 5
Solubility: LogS -4.294 nHRing 1
Solubility: LogP 3.004 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 3
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 8 No. of Arom Bond 18
nHA 8 APOL 62.8354
nHD 6 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.198
Synth 4.039
Natural Product Likeliness 1.337
NR-PPAR-gamma 0.962
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.023
Pgp-sub 0.034
HIA 0.737
CACO-2 -5.886
Distribution
MDCK 0.0000052
BBB 0.007
PPB 0.946146
VDSS 0.456
Metabolism
FU 0.0452909
CYP1A2-inh 0.046
CYP1A2-sub 0.438
CYP2c19-inh 0.038
CYP2c19-sub 0.056
CYP2c9-inh 0.584
CYP2c9-sub 0.865
CYP2d6-inh 0.029
CYP2d6-sub 0.261
CYP3a4-inh 0.126
CYP3a4-sub 0.616
Excretion
CL 19.647
T12 0.857
Toxicity
hERG 0.017
Ames 0.524
ROA 0.81
SkinSen 0.946
Carcinogencity 0.092
EI 0.794
Respiratory 0.068
NR-Aromatase 0.791
Antiviral Prediction
Antiviral Yes
Prediction 0.892156
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