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

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Chemoinformaics analysis of 2-Nitrophenol


Physiochemical Properties
Molecular Weight 139.11 nRot 1
Heavy Atom Molecular Weight 134.07 nRig 12
Exact Molecular Weight 139.027 nRing 1
Solubility: LogS -2.328 nHRing 0
Solubility: LogP 1.395 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
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 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 5 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 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 16.86
nHD 1 BPOL 6.18203
Medicinal Chemistry Properties
QED 0.761
Synth 2.135
Natural Product Likeliness 0.99
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.056
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.614
Distribution
MDCK 0.0000407
BBB 0.619
PPB 0.673668
VDSS 0.959
Metabolism
FU 0.264495
CYP1A2-inh 0.936
CYP1A2-sub 0.974
CYP2c19-inh 0.24
CYP2c19-sub 0.832
CYP2c9-inh 0.049
CYP2c9-sub 0.861
CYP2d6-inh 0.281
CYP2d6-sub 0.895
CYP3a4-inh 0.199
CYP3a4-sub 0.556
Excretion
CL 10.266
T12 0.8
Toxicity
hERG 0.074
Ames 0.156
ROA 0.454
SkinSen 0.267
Carcinogencity 0.42
EI 0.164
Respiratory 0.296
NR-Aromatase 0.761
Antiviral Prediction
Antiviral No
Prediction 0.859715
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A database of all the medicinal plants having PAN India presence.
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