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

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Chemoinformaics analysis of Munsericin


Physiochemical Properties
Molecular Weight 322.36 nRot 3
Heavy Atom Molecular Weight 304.216 nRig 19
Exact Molecular Weight 322.121 nRing 3
Solubility: LogS -3.583 nHRing 1
Solubility: LogP 4.191 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 48.6103
nHD 2 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.657
Synth 2.708
Natural Product Likeliness 1.524
NR-PPAR-gamma 0.846
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.805
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.918
Distribution
MDCK 0.0000172
BBB 0.171
PPB 1.00833
VDSS 0.577
Metabolism
FU 0.00474075
CYP1A2-inh 0.968
CYP1A2-sub 0.552
CYP2c19-inh 0.903
CYP2c19-sub 0.069
CYP2c9-inh 0.869
CYP2c9-sub 0.955
CYP2d6-inh 0.938
CYP2d6-sub 0.878
CYP3a4-inh 0.847
CYP3a4-sub 0.244
Excretion
CL 6.829
T12 0.784
Toxicity
hERG 0.327
Ames 0.196
ROA 0.699
SkinSen 0.923
Carcinogencity 0.822
EI 0.875
Respiratory 0.889
NR-Aromatase 0.885
Antiviral Prediction
Antiviral Yes
Prediction 0.785323
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