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

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Chemoinformaics analysis of Capnoidine


Physiochemical Properties
Molecular Weight 367.357 nRot 1
Heavy Atom Molecular Weight 350.221 nRig 30
Exact Molecular Weight 367.106 nRing 6
Solubility: LogS -4.339 nHRing 4
Solubility: LogP 2.424 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 7 APOL 50.6475
nHD 0 BPOL 28.3125
Medicinal Chemistry Properties
QED 0.718
Synth 3.599
Natural Product Likeliness 1.415
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.047
Pgp-sub 0.002
HIA 0.001
CACO-2 -5.035
Distribution
MDCK 0.0000464
BBB 0.938
PPB 0.942457
VDSS 2.309
Metabolism
FU 0.0367605
CYP1A2-inh 0.846
CYP1A2-sub 0.662
CYP2c19-inh 0.959
CYP2c19-sub 0.832
CYP2c9-inh 0.628
CYP2c9-sub 0.846
CYP2d6-inh 0.968
CYP2d6-sub 0.907
CYP3a4-inh 0.962
CYP3a4-sub 0.725
Excretion
CL 14.084
T12 0.073
Toxicity
hERG 0.165
Ames 0.689
ROA 0.464
SkinSen 0.075
Carcinogencity 0.914
EI 0.01
Respiratory 0.364
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.767024
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