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

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Chemoinformaics analysis of ISOXAZOL-4-OL


Physiochemical Properties
Molecular Weight 85.062 nRot 0
Heavy Atom Molecular Weight 82.038 nRig 5
Exact Molecular Weight 85.0164 nRing 1
Solubility: LogS 0.21 nHRing 1
Solubility: LogP -0.011 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 9 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 3 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 3 APOL 9.71438
nHD 1 BPOL 4.74562
Medicinal Chemistry Properties
QED 0.495
Synth 3.719
Natural Product Likeliness -0.202
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.44
Distribution
MDCK 0.0000186
BBB 0.198
PPB 0.344534
VDSS 0.965
Metabolism
FU 0.626457
CYP1A2-inh 0.417
CYP1A2-sub 0.677
CYP2c19-inh 0.172
CYP2c19-sub 0.127
CYP2c9-inh 0.018
CYP2c9-sub 0.739
CYP2d6-inh 0.052
CYP2d6-sub 0.4
CYP3a4-inh 0.098
CYP3a4-sub 0.206
Excretion
CL 13.361
T12 0.87
Toxicity
hERG 0.02
Ames 0.02
ROA 0.542
SkinSen 0.788
Carcinogencity 0.778
EI 0.991
Respiratory 0.924
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.879866
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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