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

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Chemoinformaics analysis of robinetinidol


Physiochemical Properties
Molecular Weight 290.271 nRot 1
Heavy Atom Molecular Weight 276.159 nRig 17
Exact Molecular Weight 290.079 nRing 3
Solubility: LogS -2.91 nHRing 1
Solubility: LogP 1.218 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 39.1971
nHD 5 BPOL 15.7809
Medicinal Chemistry Properties
QED 0.51
Synth 3.325
Natural Product Likeliness 1.84
NR-PPAR-gamma 0.937
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.002
HIA 0.154
CACO-2 -5.991
Distribution
MDCK 0.00000432
BBB 0.022
PPB 0.942859
VDSS 0.57
Metabolism
FU 0.065507
CYP1A2-inh 0.171
CYP1A2-sub 0.147
CYP2c19-inh 0.033
CYP2c19-sub 0.056
CYP2c9-inh 0.21
CYP2c9-sub 0.655
CYP2d6-inh 0.191
CYP2d6-sub 0.334
CYP3a4-inh 0.273
CYP3a4-sub 0.274
Excretion
CL 18.674
T12 0.86
Toxicity
hERG 0.035
Ames 0.394
ROA 0.488
SkinSen 0.952
Carcinogencity 0.147
EI 0.896
Respiratory 0.066
NR-Aromatase 0.735
Antiviral Prediction
Antiviral Yes
Prediction 0.865433
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