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

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Chemoinformaics analysis of GADOPENTETATE DIMEGLUMINE


Physiochemical Properties
Molecular Weight 1031.2 nRot 10
Heavy Atom Molecular Weight 948.54 nRig 53
Exact Molecular Weight 1030.53 nRing 10
Solubility: LogS -1.732 nHRing 6
Solubility: LogP 0.67 No. of Aliphatic Rings 10
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 154 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 72 No. of Aromatic Carbocycles 0
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 82 No. of Saturated Hetero Cycles 6
No. of Carbon atom 51 No. of Saturated Rings 10
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 21 No. of Arom Bond 0
nHA 21 APOL 156.689
nHD 11 BPOL 99.623
Medicinal Chemistry Properties
QED 0.093
Synth 6.749
Natural Product Likeliness 2.314
NR-PPAR-gamma 0.541
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.988
Pgp-sub 0.065
HIA 0.998
CACO-2 -5.874
Distribution
MDCK 0.000141445
BBB 0.085
PPB 0.575583
VDSS -0.396
Metabolism
FU 0.12177
CYP1A2-inh 0
CYP1A2-sub 0.14
CYP2c19-inh 0
CYP2c19-sub 0.164
CYP2c9-inh 0
CYP2c9-sub 0.02
CYP2d6-inh 0
CYP2d6-sub 0.072
CYP3a4-inh 0.028
CYP3a4-sub 0.01
Excretion
CL 0.035
T12 0.014
Toxicity
hERG 0.008
Ames 0.115
ROA 0.91
SkinSen 0.006
Carcinogencity 0.011
EI 0.001
Respiratory 0.044
NR-Aromatase 0.727
Antiviral Prediction
Antiviral Yes
Prediction 0.875102
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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  • Aromatic–Aromatic Interactions Database (A2ID)
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