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

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Chemoinformaics analysis of Cinchonic Acid


Physiochemical Properties
Molecular Weight 173.171 nRot 1
Heavy Atom Molecular Weight 166.115 nRig 12
Exact Molecular Weight 173.048 nRing 2
Solubility: LogS -2.66 nHRing 1
Solubility: LogP 1.847 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 10
No. of Oxygen atom 2 No. of Arom Bond 11
nHA 2 APOL 24.0716
nHD 1 BPOL 9.03045
Medicinal Chemistry Properties
QED 0.716
Synth 1.592
Natural Product Likeliness -0.538
NR-PPAR-gamma 0.437
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.027
CACO-2 -4.807
Distribution
MDCK 0.0000203
BBB 0.355
PPB 0.641445
VDSS 0.442
Metabolism
FU 0.232642
CYP1A2-inh 0.114
CYP1A2-sub 0.122
CYP2c19-inh 0.042
CYP2c19-sub 0.059
CYP2c9-inh 0.069
CYP2c9-sub 0.178
CYP2d6-inh 0.012
CYP2d6-sub 0.143
CYP3a4-inh 0.02
CYP3a4-sub 0.085
Excretion
CL 1.026
T12 0.788
Toxicity
hERG 0.139
Ames 0.017
ROA 0.531
SkinSen 0.239
Carcinogencity 0.039
EI 0.983
Respiratory 0.955
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.74857
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