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

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Chemoinformaics analysis of Torvoside L


Physiochemical Properties
Molecular Weight 740.928 nRot 4
Heavy Atom Molecular Weight 676.416 nRig 42
Exact Molecular Weight 740.435 nRing 8
Solubility: LogS -3.929 nHRing 4
Solubility: LogP 2.369 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 116 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 52 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 4
No. of Carbon atom 39 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 118.231
nHD 7 BPOL 74.6212
Medicinal Chemistry Properties
QED 0.205
Synth 6.496
Natural Product Likeliness 2.609
NR-PPAR-gamma 0.026
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.018
Pgp-sub 0.026
HIA 0.917
CACO-2 -5.271
Distribution
MDCK 0.00010969
BBB 0.043
PPB 0.710416
VDSS 0.517
Metabolism
FU 0.0805602
CYP1A2-inh 0
CYP1A2-sub 0.245
CYP2c19-inh 0.001
CYP2c19-sub 0.536
CYP2c9-inh 0
CYP2c9-sub 0.056
CYP2d6-inh 0
CYP2d6-sub 0.193
CYP3a4-inh 0.004
CYP3a4-sub 0.072
Excretion
CL 0.93
T12 0.032
Toxicity
hERG 0.277
Ames 0.091
ROA 0.825
SkinSen 0.027
Carcinogencity 0.032
EI 0.002
Respiratory 0.966
NR-Aromatase 0.018
Antiviral Prediction
Antiviral Yes
Prediction 0.862109
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