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

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Chemoinformaics analysis of ROBININ


Physiochemical Properties
Molecular Weight 740.664 nRot 8
Heavy Atom Molecular Weight 700.344 nRig 36
Exact Molecular Weight 740.216 nRing 6
Solubility: LogS -3.813 nHRing 4
Solubility: LogP -1.216 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 92 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 52 No. of Aromatic Carbocycles 2
nHetero 19 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 19 No. of Arom Bond 17
nHA 19 APOL 97.0197
nHD 11 BPOL 53.1483
Medicinal Chemistry Properties
QED 0.11
Synth 5.291
Natural Product Likeliness 1.589
NR-PPAR-gamma 0.957
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.994
HIA 0.951
CACO-2 -6.316
Distribution
MDCK 0.000153633
BBB 0.234
PPB 0.704824
VDSS 0.546
Metabolism
FU 0.218791
CYP1A2-inh 0.003
CYP1A2-sub 0.016
CYP2c19-inh 0.005
CYP2c19-sub 0.062
CYP2c9-inh 0
CYP2c9-sub 0.479
CYP2d6-inh 0.003
CYP2d6-sub 0.136
CYP3a4-inh 0.003
CYP3a4-sub 0.001
Excretion
CL 1.115
T12 0.177
Toxicity
hERG 0.011
Ames 0.545
ROA 0.029
SkinSen 0.005
Carcinogencity 0.556
EI 0.005
Respiratory 0.006
NR-Aromatase 0.944
Antiviral Prediction
Antiviral Yes
Prediction 0.753655
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A database of all the medicinal plants having PAN India presence.
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