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

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Chemoinformaics analysis of Fumarase-IN-1


Physiochemical Properties
Molecular Weight 446.547 nRot 7
Heavy Atom Molecular Weight 416.307 nRig 25
Exact Molecular Weight 446.221 nRing 4
Solubility: LogS -4.83 nHRing 1
Solubility: LogP 3.757 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 63 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 70.5018
nHD 1 BPOL 36.7162
Medicinal Chemistry Properties
QED 0.651
Synth 3.395
Natural Product Likeliness -0.11
NR-PPAR-gamma 0.306
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0
HIA 0.003
CACO-2 -4.893
Distribution
MDCK 0.0000346
BBB 0.191
PPB 0.958889
VDSS 0.326
Metabolism
FU 0.0406477
CYP1A2-inh 0.365
CYP1A2-sub 0.55
CYP2c19-inh 0.891
CYP2c19-sub 0.494
CYP2c9-inh 0.939
CYP2c9-sub 0.513
CYP2d6-inh 0.316
CYP2d6-sub 0.267
CYP3a4-inh 0.937
CYP3a4-sub 0.84
Excretion
CL 11.84
T12 0.123
Toxicity
hERG 0.786
Ames 0.185
ROA 0.644
SkinSen 0.349
Carcinogencity 0.192
EI 0.007
Respiratory 0.026
NR-Aromatase 0.555
Antiviral Prediction
Antiviral Yes
Prediction 0.848931
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