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

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Chemoinformaics analysis of Shuterol


Physiochemical Properties
Molecular Weight 354.358 nRot 2
Heavy Atom Molecular Weight 336.214 nRig 23
Exact Molecular Weight 354.11 nRing 4
Solubility: LogS -3.999 nHRing 2
Solubility: LogP 3.742 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 50.2143
nHD 3 BPOL 22.3977
Medicinal Chemistry Properties
QED 0.728
Synth 3.89
Natural Product Likeliness 2.036
NR-PPAR-gamma 0.663
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.922
HIA 0.007
CACO-2 -5.352
Distribution
MDCK 0.0000138
BBB 0.036
PPB 0.970528
VDSS 0.59
Metabolism
FU 0.0256982
CYP1A2-inh 0.12
CYP1A2-sub 0.097
CYP2c19-inh 0.233
CYP2c19-sub 0.197
CYP2c9-inh 0.745
CYP2c9-sub 0.838
CYP2d6-inh 0.569
CYP2d6-sub 0.306
CYP3a4-inh 0.43
CYP3a4-sub 0.46
Excretion
CL 4.479
T12 0.487
Toxicity
hERG 0.015
Ames 0.171
ROA 0.764
SkinSen 0.557
Carcinogencity 0.149
EI 0.126
Respiratory 0.32
NR-Aromatase 0.181
Antiviral Prediction
Antiviral Yes
Prediction 0.781026
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A database of all the medicinal plants having PAN India presence.
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