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

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Chemoinformaics analysis of RHEIDIN-B


Physiochemical Properties
Molecular Weight 508.482 nRot 2
Heavy Atom Molecular Weight 488.322 nRig 33
Exact Molecular Weight 508.116 nRing 6
Solubility: LogS -3.985 nHRing 0
Solubility: LogP 6.996 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 8 No. of Arom Bond 24
nHA 7 APOL 69.8519
nHD 5 BPOL 22.6681
Medicinal Chemistry Properties
QED 0.136
Synth 3.012
Natural Product Likeliness 0.668
NR-PPAR-gamma 0.595
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.01
Pgp-sub 0
HIA 1
CACO-2 -6.151
Distribution
MDCK 0.00000508
BBB 0.001
PPB 0.94307
VDSS 0.361
Metabolism
FU 0.101684
CYP1A2-inh 0.814
CYP1A2-sub 0.129
CYP2c19-inh 0.036
CYP2c19-sub 0.038
CYP2c9-inh 0.621
CYP2c9-sub 0.095
CYP2d6-inh 0.034
CYP2d6-sub 0.097
CYP3a4-inh 0.015
CYP3a4-sub 0.008
Excretion
CL 1.355
T12 0.484
Toxicity
hERG 0.007
Ames 0.402
ROA 0.021
SkinSen 0.936
Carcinogencity 0.133
EI 0.915
Respiratory 0.246
NR-Aromatase 0.043
Antiviral Prediction
Antiviral Yes
Prediction 0.712634
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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