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

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Chemoinformaics analysis of tyloindicine A


Physiochemical Properties
Molecular Weight 393.483 nRot 4
Heavy Atom Molecular Weight 366.267 nRig 25
Exact Molecular Weight 393.194 nRing 5
Solubility: LogS -3.386 nHRing 2
Solubility: LogP 4.098 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 5 APOL 62.3914
nHD 0 BPOL 35.7406
Medicinal Chemistry Properties
QED 0.608
Synth 3.159
Natural Product Likeliness 0.542
NR-PPAR-gamma 0.036
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.861
Pgp-sub 0.979
HIA 0.002
CACO-2 -4.847
Distribution
MDCK 0.0000282
BBB 0.959
PPB 0.79003
VDSS 1.086
Metabolism
FU 0.105764
CYP1A2-inh 0.391
CYP1A2-sub 0.984
CYP2c19-inh 0.123
CYP2c19-sub 0.947
CYP2c9-inh 0.009
CYP2c9-sub 0.848
CYP2d6-inh 0.927
CYP2d6-sub 0.928
CYP3a4-inh 0.103
CYP3a4-sub 0.925
Excretion
CL 8.649
T12 0.29
Toxicity
hERG 0.946
Ames 0.548
ROA 0.922
SkinSen 0.925
Carcinogencity 0.208
EI 0.016
Respiratory 0.967
NR-Aromatase 0.531
Antiviral Prediction
Antiviral Yes
Prediction 0.683216
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