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

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Chemoinformaics analysis of toluidine


Physiochemical Properties
Molecular Weight 107.156 nRot 0
Heavy Atom Molecular Weight 98.084 nRig 6
Exact Molecular Weight 107.074 nRing 1
Solubility: LogS -0.876 nHRing 0
Solubility: LogP 1.397 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 1
nHetero 1 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 7 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 18.7911
nHD 1 BPOL 8.45886
Medicinal Chemistry Properties
QED 0.5
Synth 1.426
Natural Product Likeliness -0.653
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.966
HIA 0.003
CACO-2 -4.271
Distribution
MDCK 0.0000656
BBB 0.826
PPB 0.551932
VDSS 2.035
Metabolism
FU 0.456832
CYP1A2-inh 0.819
CYP1A2-sub 0.872
CYP2c19-inh 0.47
CYP2c19-sub 0.876
CYP2c9-inh 0.098
CYP2c9-sub 0.317
CYP2d6-inh 0.16
CYP2d6-sub 0.898
CYP3a4-inh 0.081
CYP3a4-sub 0.277
Excretion
CL 9.502
T12 0.636
Toxicity
hERG 0.029
Ames 0.804
ROA 0.67
SkinSen 0.618
Carcinogencity 0.748
EI 0.996
Respiratory 0.973
NR-Aromatase 0.012
Antiviral Prediction
Antiviral No
Prediction 0.910779
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