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

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Chemoinformaics analysis of Cinchonicinol


Physiochemical Properties
Molecular Weight 296.414 nRot 5
Heavy Atom Molecular Weight 272.222 nRig 18
Exact Molecular Weight 296.189 nRing 3
Solubility: LogS -2.589 nHRing 2
Solubility: LogP 2.694 No. of Aliphatic Rings 1
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 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 10
No. of Oxygen atom 1 No. of Arom Bond 11
nHA 3 APOL 50.735
nHD 2 BPOL 25.787
Medicinal Chemistry Properties
QED 0.831
Synth 3.571
Natural Product Likeliness 0.878
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.577
Pgp-sub 0.937
HIA 0.005
CACO-2 -4.973
Distribution
MDCK 0.000014
BBB 0.404
PPB 0.580618
VDSS 3.311
Metabolism
FU 0.582888
CYP1A2-inh 0.322
CYP1A2-sub 0.521
CYP2c19-inh 0.05
CYP2c19-sub 0.903
CYP2c9-inh 0.008
CYP2c9-sub 0.113
CYP2d6-inh 0.889
CYP2d6-sub 0.905
CYP3a4-inh 0.481
CYP3a4-sub 0.736
Excretion
CL 3.574
T12 0.301
Toxicity
hERG 0.744
Ames 0.04
ROA 0.853
SkinSen 0.489
Carcinogencity 0.038
EI 0.076
Respiratory 0.965
NR-Aromatase 0.029
Antiviral Prediction
Antiviral No
Prediction 0.650748
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A database of all the medicinal plants having PAN India presence.
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