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

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Chemoinformaics analysis of RHODANIDES


Physiochemical Properties
Molecular Weight 58.085 nRot 0
Heavy Atom Molecular Weight 58.085 nRig 1
Exact Molecular Weight 57.9757 nRing 0
Solubility: LogS 0.18 nHRing 0
Solubility: LogP 0.16 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 3 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 3 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 0 No. of Saturated Hetero Cycles 0
No. of Carbon atom 1 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 5.67
nHD 0 BPOL 1.8
Medicinal Chemistry Properties
QED 0.317
Synth 3.891
Natural Product Likeliness -1.161
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.012
CACO-2 -4.722
Distribution
MDCK 0.0000672
BBB 0.773
PPB 0.383319
VDSS 0.952
Metabolism
FU 0.728876
CYP1A2-inh 0.299
CYP1A2-sub 0.742
CYP2c19-inh 0.02
CYP2c19-sub 0.062
CYP2c9-inh 0.003
CYP2c9-sub 0.194
CYP2d6-inh 0.004
CYP2d6-sub 0.118
CYP3a4-inh 0.005
CYP3a4-sub 0.21
Excretion
CL 8.59
T12 0.907
Toxicity
hERG 0.004
Ames 0.015
ROA 0.969
SkinSen 0.927
Carcinogencity 0.502
EI 0.995
Respiratory 0.991
NR-Aromatase 0.013
Antiviral Prediction
Antiviral No
Prediction 0.932
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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