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

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Chemoinformaics analysis of Cinchonain IIb


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 -4.798 nHRing 3
Solubility: LogP 4.305 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 0.266
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.117
Pgp-sub 0.345
HIA 0.821
CACO-2 -6.901
Distribution
MDCK 0.00000484
BBB 0.001
PPB 0.856083
VDSS 0.22
Metabolism
FU 0.109963
CYP1A2-inh 0.01
CYP1A2-sub 0.061
CYP2c19-inh 0.021
CYP2c19-sub 0.04
CYP2c9-inh 0.543
CYP2c9-sub 0.982
CYP2d6-inh 0
CYP2d6-sub 0.177
CYP3a4-inh 0.036
CYP3a4-sub 0.559
Excretion
CL 15.462
T12 0.686
Toxicity
hERG 0.021
Ames 0.275
ROA 0.947
SkinSen 0.966
Carcinogencity 0.04
EI 0.919
Respiratory 0.032
NR-Aromatase 0.363
Antiviral Prediction
Antiviral Yes
Prediction 0.871543
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