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

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Chemoinformaics analysis of tyloindicine D


Physiochemical Properties
Molecular Weight 409.482 nRot 4
Heavy Atom Molecular Weight 382.266 nRig 25
Exact Molecular Weight 409.189 nRing 5
Solubility: LogS -2.05 nHRing 2
Solubility: LogP 3.699 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 3
nHetero 6 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 5 No. of Arom Bond 16
nHA 6 APOL 63.1934
nHD 1 BPOL 35.7406
Medicinal Chemistry Properties
QED 0.651
Synth 3.781
Natural Product Likeliness 1.02
NR-PPAR-gamma 0.054
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.824
Pgp-sub 0.993
HIA 0.005
CACO-2 -4.808
Distribution
MDCK 0.0000307
BBB 0.85
PPB 0.901504
VDSS 0.623
Metabolism
FU 0.0633135
CYP1A2-inh 0.331
CYP1A2-sub 0.977
CYP2c19-inh 0.037
CYP2c19-sub 0.927
CYP2c9-inh 0.006
CYP2c9-sub 0.802
CYP2d6-inh 0.84
CYP2d6-sub 0.896
CYP3a4-inh 0.02
CYP3a4-sub 0.924
Excretion
CL 10.222
T12 0.374
Toxicity
hERG 0.417
Ames 0.682
ROA 0.472
SkinSen 0.885
Carcinogencity 0.353
EI 0.012
Respiratory 0.956
NR-Aromatase 0.013
Antiviral Prediction
Antiviral Yes
Prediction 0.777664
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