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

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Chemoinformaics analysis of 2-Nitrofluorene


Physiochemical Properties
Molecular Weight 211.22 nRot 1
Heavy Atom Molecular Weight 202.148 nRig 16
Exact Molecular Weight 211.063 nRing 3
Solubility: LogS -5.984 nHRing 0
Solubility: LogP 3.762 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 30.4151
nHD 0 BPOL 10.1949
Medicinal Chemistry Properties
QED 0.458
Synth 1.889
Natural Product Likeliness -0.959
NR-PPAR-gamma 0.712
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.447
Distribution
MDCK 0.000245289
BBB 0.737
PPB 0.977875
VDSS 0.64
Metabolism
FU 0.0147636
CYP1A2-inh 0.96
CYP1A2-sub 0.28
CYP2c19-inh 0.783
CYP2c19-sub 0.091
CYP2c9-inh 0.686
CYP2c9-sub 0.87
CYP2d6-inh 0.376
CYP2d6-sub 0.859
CYP3a4-inh 0.553
CYP3a4-sub 0.339
Excretion
CL 6.75
T12 0.13
Toxicity
hERG 0.215
Ames 0.976
ROA 0.062
SkinSen 0.667
Carcinogencity 0.857
EI 0.986
Respiratory 0.809
NR-Aromatase 0.18
Antiviral Prediction
Antiviral No
Prediction 0.696945
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A database of all the medicinal plants having PAN India presence.
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