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

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Chemoinformaics analysis of epicatunaregin


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 -3.802 nHRing 3
Solubility: LogP 2.205 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 0.03
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.654
Distribution
MDCK 0.0000165
BBB 0.755
PPB 0.687837
VDSS 0.943
Metabolism
FU 0.236586
CYP1A2-inh 0.036
CYP1A2-sub 0.965
CYP2c19-inh 0.159
CYP2c19-sub 0.897
CYP2c9-inh 0.253
CYP2c9-sub 0.092
CYP2d6-inh 0.014
CYP2d6-sub 0.776
CYP3a4-inh 0.652
CYP3a4-sub 0.707
Excretion
CL 12.38
T12 0.638
Toxicity
hERG 0.076
Ames 0.056
ROA 0.052
SkinSen 0.313
Carcinogencity 0.713
EI 0.72
Respiratory 0.823
NR-Aromatase 0.654
Antiviral Prediction
Antiviral Yes
Prediction 0.831288
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