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

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Chemoinformaics analysis of Toroko base II


Physiochemical Properties
Molecular Weight 451.604 nRot 6
Heavy Atom Molecular Weight 410.276 nRig 24
Exact Molecular Weight 451.293 nRing 6
Solubility: LogS -3.717 nHRing 1
Solubility: LogP 1.376 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 73 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 1
No. of Carbon atom 25 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 7 APOL 75.0005
nHD 2 BPOL 49.7855
Medicinal Chemistry Properties
QED 0.627
Synth 7.093
Natural Product Likeliness 3.761
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.137
Pgp-sub 0.996
HIA 0.406
CACO-2 -5.387
Distribution
MDCK 0.0000548
BBB 0.089
PPB 0.208043
VDSS 0.946
Metabolism
FU 0.56082
CYP1A2-inh 0.004
CYP1A2-sub 0.987
CYP2c19-inh 0.003
CYP2c19-sub 0.82
CYP2c9-inh 0
CYP2c9-sub 0.009
CYP2d6-inh 0.006
CYP2d6-sub 0.302
CYP3a4-inh 0.043
CYP3a4-sub 0.496
Excretion
CL 6.025
T12 0.455
Toxicity
hERG 0.238
Ames 0.111
ROA 0.471
SkinSen 0.729
Carcinogencity 0.03
EI 0.01
Respiratory 0.984
NR-Aromatase 0.036
Antiviral Prediction
Antiviral Yes
Prediction 0.806683
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