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

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Chemoinformaics analysis of Koumidine


Physiochemical Properties
Molecular Weight 294.398 nRot 1
Heavy Atom Molecular Weight 272.222 nRig 23
Exact Molecular Weight 294.173 nRing 6
Solubility: LogS -2.122 nHRing 5
Solubility: LogP 2.989 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 22 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 3
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 2 APOL 49.4014
nHD 2 BPOL 24.3506
Medicinal Chemistry Properties
QED 0.794
Synth 5.134
Natural Product Likeliness 2.152
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.079
HIA 0.007
CACO-2 -4.653
Distribution
MDCK 0.0000143
BBB 0.856
PPB 0.895038
VDSS 2.698
Metabolism
FU 0.0888922
CYP1A2-inh 0.352
CYP1A2-sub 0.801
CYP2c19-inh 0.086
CYP2c19-sub 0.414
CYP2c9-inh 0.049
CYP2c9-sub 0.859
CYP2d6-inh 0.671
CYP2d6-sub 0.9
CYP3a4-inh 0.303
CYP3a4-sub 0.872
Excretion
CL 11.457
T12 0.228
Toxicity
hERG 0.008
Ames 0.03
ROA 0.956
SkinSen 0.035
Carcinogencity 0.94
EI 0.011
Respiratory 0.982
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.682648
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