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

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Chemoinformaics analysis of ISOPHTHALIC-ACID


Physiochemical Properties
Molecular Weight 302.458 nRot 2
Heavy Atom Molecular Weight 272.218 nRig 18
Exact Molecular Weight 302.225 nRing 3
Solubility: LogS -4.875 nHRing 0
Solubility: LogP 4.986 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 55.0078
nHD 1 BPOL 30.9642
Medicinal Chemistry Properties
QED 0.711
Synth 4.448
Natural Product Likeliness 3.485
NR-PPAR-gamma 0.902
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0
HIA 0.006
CACO-2 -4.959
Distribution
MDCK 0.000017
BBB 0.095
PPB 0.954364
VDSS 0.579
Metabolism
FU 0.0423237
CYP1A2-inh 0.023
CYP1A2-sub 0.385
CYP2c19-inh 0.026
CYP2c19-sub 0.873
CYP2c9-inh 0.156
CYP2c9-sub 0.315
CYP2d6-inh 0.014
CYP2d6-sub 0.292
CYP3a4-inh 0.437
CYP3a4-sub 0.172
Excretion
CL 0.699
T12 0.1
Toxicity
hERG 0.001
Ames 0.009
ROA 0.039
SkinSen 0.043
Carcinogencity 0.224
EI 0.28
Respiratory 0.927
NR-Aromatase 0.322
Antiviral Prediction
Antiviral No
Prediction 0.556979
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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