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

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Chemoinformaics analysis of ANILINE


Physiochemical Properties
Molecular Weight 93.129 nRot 0
Heavy Atom Molecular Weight 86.073 nRig 6
Exact Molecular Weight 93.0578 nRing 1
Solubility: LogS -0.149 nHRing 0
Solubility: LogP 0.966 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 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 0 No. of Arom Bond 6
nHA 1 APOL 15.7876
nHD 1 BPOL 6.45245
Medicinal Chemistry Properties
QED 0.48
Synth 1.263
Natural Product Likeliness -0.36
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.773
HIA 0.006
CACO-2 -4.392
Distribution
MDCK 0.0000712
BBB 0.772
PPB 0.476334
VDSS 2.433
Metabolism
FU 0.503956
CYP1A2-inh 0.864
CYP1A2-sub 0.255
CYP2c19-inh 0.33
CYP2c19-sub 0.694
CYP2c9-inh 0.097
CYP2c9-sub 0.181
CYP2d6-inh 0.036
CYP2d6-sub 0.625
CYP3a4-inh 0.052
CYP3a4-sub 0.209
Excretion
CL 9.025
T12 0.546
Toxicity
hERG 0.03
Ames 0.752
ROA 0.882
SkinSen 0.847
Carcinogencity 0.701
EI 0.996
Respiratory 0.983
NR-Aromatase 0.017
Antiviral Prediction
Antiviral No
Prediction 0.901349
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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