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

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Chemoinformaics analysis of Catunaregin


Physiochemical Properties
Molecular Weight 292.331 nRot 2
Heavy Atom Molecular Weight 272.171 nRig 18
Exact Molecular Weight 292.131 nRing 4
Solubility: LogS -4.03 nHRing 3
Solubility: LogP 2.413 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 3
No. of Carbon atom 16 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 44.0659
nHD 1 BPOL 27.0081
Medicinal Chemistry Properties
QED 0.908
Synth 5.193
Natural Product Likeliness 2.002
NR-PPAR-gamma 0.073
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.6
Distribution
MDCK 0.0000191
BBB 0.595
PPB 0.588594
VDSS 0.787
Metabolism
FU 0.283563
CYP1A2-inh 0.044
CYP1A2-sub 0.968
CYP2c19-inh 0.126
CYP2c19-sub 0.892
CYP2c9-inh 0.228
CYP2c9-sub 0.088
CYP2d6-inh 0.015
CYP2d6-sub 0.85
CYP3a4-inh 0.538
CYP3a4-sub 0.736
Excretion
CL 13.423
T12 0.626
Toxicity
hERG 0.085
Ames 0.097
ROA 0.092
SkinSen 0.381
Carcinogencity 0.823
EI 0.888
Respiratory 0.928
NR-Aromatase 0.498
Antiviral Prediction
Antiviral Yes
Prediction 0.831288
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