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

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Chemoinformaics analysis of Shuterone B


Physiochemical Properties
Molecular Weight 370.357 nRot 2
Heavy Atom Molecular Weight 352.213 nRig 23
Exact Molecular Weight 370.105 nRing 4
Solubility: LogS -3.709 nHRing 2
Solubility: LogP 2.819 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 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 7 No. of Arom Bond 12
nHA 7 APOL 51.0163
nHD 4 BPOL 22.3977
Medicinal Chemistry Properties
QED 0.6
Synth 4.012
Natural Product Likeliness 2.624
NR-PPAR-gamma 0.872
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0.002
HIA 0.014
CACO-2 -6.031
Distribution
MDCK 0.00000442
BBB 0.013
PPB 0.977888
VDSS 0.537
Metabolism
FU 0.0253492
CYP1A2-inh 0.144
CYP1A2-sub 0.133
CYP2c19-inh 0.175
CYP2c19-sub 0.067
CYP2c9-inh 0.638
CYP2c9-sub 0.871
CYP2d6-inh 0.548
CYP2d6-sub 0.434
CYP3a4-inh 0.38
CYP3a4-sub 0.195
Excretion
CL 6.65
T12 0.39
Toxicity
hERG 0.038
Ames 0.146
ROA 0.688
SkinSen 0.877
Carcinogencity 0.582
EI 0.553
Respiratory 0.6
NR-Aromatase 0.311
Antiviral Prediction
Antiviral Yes
Prediction 0.755579
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