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

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Chemoinformaics analysis of Teraxerone


Physiochemical Properties
Molecular Weight 424.713 nRot 0
Heavy Atom Molecular Weight 376.329 nRig 27
Exact Molecular Weight 424.371 nRing 5
Solubility: LogS -6.499 nHRing 0
Solubility: LogP 7.451 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 82.9081
nHD 0 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.357
Synth 4.767
Natural Product Likeliness 2.981
NR-PPAR-gamma 0.428
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.046
Pgp-sub 0
HIA 0.109
CACO-2 -5.095
Distribution
MDCK 0.00000644
BBB 0.474
PPB 0.970556
VDSS 1.805
Metabolism
FU 0.0227712
CYP1A2-inh 0.018
CYP1A2-sub 0.683
CYP2c19-inh 0.078
CYP2c19-sub 0.976
CYP2c9-inh 0.087
CYP2c9-sub 0.776
CYP2d6-inh 0.096
CYP2d6-sub 0.694
CYP3a4-inh 0.208
CYP3a4-sub 0.297
Excretion
CL 11.623
T12 0.024
Toxicity
hERG 0.001
Ames 0.02
ROA 0.099
SkinSen 0.015
Carcinogencity 0.052
EI 0.887
Respiratory 0.973
NR-Aromatase 0.848
Antiviral Prediction
Antiviral No
Prediction 0.666049
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