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

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Chemoinformaics analysis of Thalrugosidine


Physiochemical Properties
Molecular Weight 638.761 nRot 4
Heavy Atom Molecular Weight 596.425 nRig 42
Exact Molecular Weight 638.299 nRing 8
Solubility: LogS -5.005 nHRing 4
Solubility: LogP 5.843 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 89 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 47 No. of Aromatic Carbocycles 4
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 8 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 7 No. of Arom Bond 24
nHA 9 APOL 99.2793
nHD 1 BPOL 55.9707
Medicinal Chemistry Properties
QED 0.258
Synth 5.997
Natural Product Likeliness 1.858
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.998
Pgp-sub 0.961
HIA 0.006
CACO-2 -5.67
Distribution
MDCK 0.0000277
BBB 0.05
PPB 0.556852
VDSS 0.986
Metabolism
FU 0.373853
CYP1A2-inh 0.049
CYP1A2-sub 0.973
CYP2c19-inh 0.064
CYP2c19-sub 0.974
CYP2c9-inh 0.047
CYP2c9-sub 0.73
CYP2d6-inh 0.004
CYP2d6-sub 0.957
CYP3a4-inh 0.11
CYP3a4-sub 0.96
Excretion
CL 11.098
T12 0.324
Toxicity
hERG 0.973
Ames 0.068
ROA 0.859
SkinSen 0.915
Carcinogencity 0.033
EI 0.005
Respiratory 0.376
NR-Aromatase 0.546
Antiviral Prediction
Antiviral Yes
Prediction 0.960857
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