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

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Chemoinformaics analysis of ISOGUVACINE


Physiochemical Properties
Molecular Weight 127.143 nRot 1
Heavy Atom Molecular Weight 118.071 nRig 7
Exact Molecular Weight 127.063 nRing 1
Solubility: LogS -1.024 nHRing 1
Solubility: LogP 0.214 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 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 2 No. of Arom Bond 0
nHA 2 APOL 18.7251
nHD 2 BPOL 10.4669
Medicinal Chemistry Properties
QED 0.559
Synth 3.811
Natural Product Likeliness 0.63
NR-PPAR-gamma 0.036
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.003
HIA 0.089
CACO-2 -5.251
Distribution
MDCK 0.0000675
BBB 0.693
PPB 0.213197
VDSS 0.409
Metabolism
FU 0.621114
CYP1A2-inh 0.014
CYP1A2-sub 0.096
CYP2c19-inh 0.03
CYP2c19-sub 0.065
CYP2c9-inh 0.01
CYP2c9-sub 0.698
CYP2d6-inh 0.012
CYP2d6-sub 0.399
CYP3a4-inh 0.008
CYP3a4-sub 0.026
Excretion
CL 6.938
T12 0.777
Toxicity
hERG 0.01
Ames 0.016
ROA 0.094
SkinSen 0.32
Carcinogencity 0.324
EI 0.988
Respiratory 0.403
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.939427
OSADHI

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

Our Other Tools

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  • Aromatic–Aromatic Interactions Database (A2ID)
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