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

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Chemoinformaics analysis of 2-thiouracil


Physiochemical Properties
Molecular Weight 128.156 nRot 0
Heavy Atom Molecular Weight 124.124 nRig 8
Exact Molecular Weight 128.004 nRing 1
Solubility: LogS -2.357 nHRing 1
Solubility: LogP -0.288 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 12 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 15.2492
nHD 2 BPOL 7.25083
Medicinal Chemistry Properties
QED 0.498
Synth 3.06
Natural Product Likeliness -0.532
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.654
Distribution
MDCK 0.0000352
BBB 0.057
PPB 0.552637
VDSS 0.532
Metabolism
FU 0.585155
CYP1A2-inh 0.094
CYP1A2-sub 0.976
CYP2c19-inh 0.042
CYP2c19-sub 0.052
CYP2c9-inh 0.006
CYP2c9-sub 0.378
CYP2d6-inh 0.007
CYP2d6-sub 0.124
CYP3a4-inh 0.005
CYP3a4-sub 0.178
Excretion
CL 7.096
T12 0.959
Toxicity
hERG 0.004
Ames 0.522
ROA 0.209
SkinSen 0.104
Carcinogencity 0.927
EI 0.165
Respiratory 0.9
NR-Aromatase 0.054
Antiviral Prediction
Antiviral No
Prediction 0.857582
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A database of all the medicinal plants having PAN India presence.
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