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

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Chemoinformaics analysis of RENOXIDINE


Physiochemical Properties
Molecular Weight 624.687 nRot 8
Heavy Atom Molecular Weight 584.367 nRig 33
Exact Molecular Weight 624.268 nRing 6
Solubility: LogS -2.287 nHRing 3
Solubility: LogP 2.903 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 85 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 1
No. of Carbon atom 33 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 15
No. of Oxygen atom 10 No. of Arom Bond 16
nHA 10 APOL 92.0017
nHD 1 BPOL 56.5943
Medicinal Chemistry Properties
QED 0.221
Synth 4.79
Natural Product Likeliness 1.16
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.852
Pgp-sub 0.999
HIA 0.96
CACO-2 -5.571
Distribution
MDCK 0.0000469
BBB 0.751
PPB 0.70167
VDSS 1.226
Metabolism
FU 0.172186
CYP1A2-inh 0.013
CYP1A2-sub 0.967
CYP2c19-inh 0.063
CYP2c19-sub 0.896
CYP2c9-inh 0.027
CYP2c9-sub 0.546
CYP2d6-inh 0.015
CYP2d6-sub 0.827
CYP3a4-inh 0.864
CYP3a4-sub 0.933
Excretion
CL 9.295
T12 0.949
Toxicity
hERG 0.223
Ames 0.024
ROA 0.896
SkinSen 0.019
Carcinogencity 0.017
EI 0.009
Respiratory 0.864
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.974084
OSADHI

A database of all the medicinal plants having PAN India presence.
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