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

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Chemoinformaics analysis of Cuskhygrine


Physiochemical Properties
Molecular Weight 224.348 nRot 4
Heavy Atom Molecular Weight 200.156 nRig 11
Exact Molecular Weight 224.189 nRing 2
Solubility: LogS -0.677 nHRing 2
Solubility: LogP 0.483 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 2
No. of Carbon atom 13 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 3 APOL 40.715
nHD 0 BPOL 28.365
Medicinal Chemistry Properties
QED 0.723
Synth 3.356
Natural Product Likeliness 0.296
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.059
Pgp-sub 0.011
HIA 0.069
CACO-2 -4.687
Distribution
MDCK 0.00000662
BBB 0.693
PPB 0.241693
VDSS 1.271
Metabolism
FU 0.873803
CYP1A2-inh 0.005
CYP1A2-sub 0.095
CYP2c19-inh 0.011
CYP2c19-sub 0.969
CYP2c9-inh 0
CYP2c9-sub 0.041
CYP2d6-inh 0.124
CYP2d6-sub 0.911
CYP3a4-inh 0.001
CYP3a4-sub 0.419
Excretion
CL 10.62
T12 0.746
Toxicity
hERG 0.088
Ames 0.114
ROA 0.194
SkinSen 0.709
Carcinogencity 0.821
EI 0.051
Respiratory 0.939
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.829882
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A database of all the medicinal plants having PAN India presence.
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