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

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Chemoinformaics analysis of Fumaricine


Physiochemical Properties
Molecular Weight 369.417 nRot 2
Heavy Atom Molecular Weight 346.233 nRig 1
Exact Molecular Weight 369.158 nRing 5
Solubility: LogS -3.094 nHRing 2
Solubility: LogP 3.282 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 6 APOL 55.5162
nHD 1 BPOL 31.7278
Medicinal Chemistry Properties
QED 0.438
Synth 1.548
Natural Product Likeliness 0.438
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.118
Pgp-sub 0.01
HIA 0.003
CACO-2 -4.406
Distribution
MDCK 0.000026
BBB 0.996
PPB 0.802029
VDSS 0.665
Metabolism
FU 0.257256
CYP1A2-inh 0.97
CYP1A2-sub 0.779
CYP2c19-inh 0.646
CYP2c19-sub 0.777
CYP2c9-inh 0.402
CYP2c9-sub 0.867
CYP2d6-inh 0.018
CYP2d6-sub 0.156
CYP3a4-inh 0.079
CYP3a4-sub 0.167
Excretion
CL 8.797
T12 0.809
Toxicity
hERG 0.047
Ames 0.009
ROA 0.056
SkinSen 0.856
Carcinogencity 0.252
EI 0.977
Respiratory 0.406
NR-Aromatase 0.016
Antiviral Prediction
Antiviral Yes
Prediction 0.645784
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