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

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Chemoinformaics analysis of 2-BENZOXAZOLINONE


Physiochemical Properties
Molecular Weight 135.122 nRot 0
Heavy Atom Molecular Weight 130.082 nRig 11
Exact Molecular Weight 135.032 nRing 2
Solubility: LogS -1.841 nHRing 1
Solubility: LogP 1.203 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 5 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 2 APOL 17.728
nHD 1 BPOL 8.19003
Medicinal Chemistry Properties
QED 0.588
Synth 2.021
Natural Product Likeliness -0.471
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.064
HIA 0.007
CACO-2 -4.726
Distribution
MDCK 0.00003
BBB 0.219
PPB 0.551199
VDSS 0.542
Metabolism
FU 0.295966
CYP1A2-inh 0.95
CYP1A2-sub 0.914
CYP2c19-inh 0.334
CYP2c19-sub 0.062
CYP2c9-inh 0.013
CYP2c9-sub 0.044
CYP2d6-inh 0.098
CYP2d6-sub 0.092
CYP3a4-inh 0.024
CYP3a4-sub 0.239
Excretion
CL 8.538
T12 0.866
Toxicity
hERG 0.01
Ames 0.015
ROA 0.064
SkinSen 0.433
Carcinogencity 0.815
EI 0.981
Respiratory 0.038
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.704435
OSADHI

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