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

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Chemoinformaics analysis of Tamirin


Physiochemical Properties
Molecular Weight 262.305 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 18
Exact Molecular Weight 262.121 nRing 2
Solubility: LogS -2.416 nHRing 1
Solubility: LogP 0.71 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 40.2603
nHD 1 BPOL 21.5297
Medicinal Chemistry Properties
QED 0.41
Synth 4.818
Natural Product Likeliness 3.136
NR-PPAR-gamma 0.763
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.139
Pgp-sub 0
HIA 0.113
CACO-2 -4.629
Distribution
MDCK 0.0000339
BBB 0.687
PPB 0.731221
VDSS 0.719
Metabolism
FU 0.409918
CYP1A2-inh 0.101
CYP1A2-sub 0.074
CYP2c19-inh 0.106
CYP2c19-sub 0.189
CYP2c9-inh 0.137
CYP2c9-sub 0.107
CYP2d6-inh 0.005
CYP2d6-sub 0.176
CYP3a4-inh 0.038
CYP3a4-sub 0.189
Excretion
CL 7.021
T12 0.806
Toxicity
hERG 0.021
Ames 0.166
ROA 0.922
SkinSen 0.864
Carcinogencity 0.858
EI 0.127
Respiratory 0.933
NR-Aromatase 0.513
Antiviral Prediction
Antiviral Yes
Prediction 0.849382
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