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

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Chemoinformaics analysis of Isocoreopsin


Physiochemical Properties
Molecular Weight 434.397 nRot 4
Heavy Atom Molecular Weight 412.221 nRig 24
Exact Molecular Weight 434.121 nRing 4
Solubility: LogS -3.881 nHRing 2
Solubility: LogP -0.319 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 10 APOL 57.7594
nHD 6 BPOL 28.1466
Medicinal Chemistry Properties
QED 0.36
Synth 3.99
Natural Product Likeliness 1.929
NR-PPAR-gamma 0.894
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.323
HIA 0.843
CACO-2 -6.328
Distribution
MDCK 0.0000255
BBB 0.667
PPB 0.846963
VDSS 0.557
Metabolism
FU 0.165366
CYP1A2-inh 0.025
CYP1A2-sub 0.039
CYP2c19-inh 0.028
CYP2c19-sub 0.068
CYP2c9-inh 0.012
CYP2c9-sub 0.53
CYP2d6-inh 0.052
CYP2d6-sub 0.281
CYP3a4-inh 0.05
CYP3a4-sub 0.135
Excretion
CL 8.431
T12 0.442
Toxicity
hERG 0.012
Ames 0.614
ROA 0.355
SkinSen 0.17
Carcinogencity 0.92
EI 0.023
Respiratory 0.044
NR-Aromatase 0.51
Antiviral Prediction
Antiviral Yes
Prediction 0.75357
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