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

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Chemoinformaics analysis of ROBINETIN


Physiochemical Properties
Molecular Weight 302.238 nRot 1
Heavy Atom Molecular Weight 292.158 nRig 18
Exact Molecular Weight 302.043 nRing 3
Solubility: LogS -3.713 nHRing 1
Solubility: LogP 2.021 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 37.3319
nHD 5 BPOL 12.6361
Medicinal Chemistry Properties
QED 0.434
Synth 2.558
Natural Product Likeliness 1.335
NR-PPAR-gamma 0.961
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.008
HIA 0.015
CACO-2 -5.325
Distribution
MDCK 0.00000812
BBB 0.005
PPB 0.946393
VDSS 0.559
Metabolism
FU 0.0816013
CYP1A2-inh 0.89
CYP1A2-sub 0.106
CYP2c19-inh 0.035
CYP2c19-sub 0.042
CYP2c9-inh 0.55
CYP2c9-sub 0.356
CYP2d6-inh 0.243
CYP2d6-sub 0.19
CYP3a4-inh 0.377
CYP3a4-sub 0.051
Excretion
CL 7.773
T12 0.936
Toxicity
hERG 0.098
Ames 0.627
ROA 0.071
SkinSen 0.946
Carcinogencity 0.056
EI 0.924
Respiratory 0.084
NR-Aromatase 0.92
Antiviral Prediction
Antiviral Yes
Prediction 0.823898
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A database of all the medicinal plants having PAN India presence.
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