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

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Chemoinformaics analysis of RAPHANIN


Physiochemical Properties
Molecular Weight 175.278 nRot 4
Heavy Atom Molecular Weight 166.206 nRig 3
Exact Molecular Weight 175.013 nRing 0
Solubility: LogS -0.804 nHRing 0
Solubility: LogP 1.292 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 3 APOL 23.7231
nHD 0 BPOL 15.9569
Medicinal Chemistry Properties
QED 0.28
Synth 5.704
Natural Product Likeliness 1.076
NR-PPAR-gamma 0.474
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.01
HIA 0.015
CACO-2 -4.419
Distribution
MDCK 0.0000833
BBB 0.355
PPB 0.0777086
VDSS 0.991
Metabolism
FU 0.869996
CYP1A2-inh 0.024
CYP1A2-sub 0.373
CYP2c19-inh 0.017
CYP2c19-sub 0.783
CYP2c9-inh 0.004
CYP2c9-sub 0.366
CYP2d6-inh 0.006
CYP2d6-sub 0.455
CYP3a4-inh 0.012
CYP3a4-sub 0.13
Excretion
CL 6.18
T12 0.842
Toxicity
hERG 0.001
Ames 0.65
ROA 0.95
SkinSen 0.83
Carcinogencity 0.869
EI 0.955
Respiratory 0.975
NR-Aromatase 0.687
Antiviral Prediction
Antiviral No
Prediction 0.963477
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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