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

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Chemoinformaics analysis of Tinophylloloside


Physiochemical Properties
Molecular Weight 536.574 nRot 5
Heavy Atom Molecular Weight 500.286 nRig 29
Exact Molecular Weight 536.226 nRing 5
Solubility: LogS -3.656 nHRing 3
Solubility: LogP 1.543 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 11 No. of Arom Bond 5
nHA 11 APOL 77.9165
nHD 4 BPOL 46.5315
Medicinal Chemistry Properties
QED 0.397
Synth 5.204
Natural Product Likeliness 2.932
NR-PPAR-gamma 0.079
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.635
Pgp-sub 0.974
HIA 0.576
CACO-2 -5.456
Distribution
MDCK 0.0000789
BBB 0.1
PPB 0.802205
VDSS 1.224
Metabolism
FU 0.147717
CYP1A2-inh 0.012
CYP1A2-sub 0.605
CYP2c19-inh 0.022
CYP2c19-sub 0.498
CYP2c9-inh 0.03
CYP2c9-sub 0.031
CYP2d6-inh 0.005
CYP2d6-sub 0.123
CYP3a4-inh 0.446
CYP3a4-sub 0.251
Excretion
CL 6.728
T12 0.659
Toxicity
hERG 0.109
Ames 0.166
ROA 0.462
SkinSen 0.099
Carcinogencity 0.885
EI 0.013
Respiratory 0.96
NR-Aromatase 0.336
Antiviral Prediction
Antiviral Yes
Prediction 0.823357
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