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

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Chemoinformaics analysis of Benzoyleneurea


Physiochemical Properties
Molecular Weight 162.148 nRot 0
Heavy Atom Molecular Weight 156.1 nRig 13
Exact Molecular Weight 162.043 nRing 2
Solubility: LogS -2.808 nHRing 1
Solubility: LogP 0.536 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 10
No. of Oxygen atom 2 No. of Arom Bond 11
nHA 2 APOL 21.1648
nHD 2 BPOL 8.89524
Medicinal Chemistry Properties
QED 0.581
Synth 1.874
Natural Product Likeliness -0.791
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.017
HIA 0.979
CACO-2 -5.239
Distribution
MDCK 0.000024
BBB 0.108
PPB 0.219975
VDSS 0.558
Metabolism
FU 0.486823
CYP1A2-inh 0.522
CYP1A2-sub 0.972
CYP2c19-inh 0.092
CYP2c19-sub 0.057
CYP2c9-inh 0.022
CYP2c9-sub 0.062
CYP2d6-inh 0.007
CYP2d6-sub 0.047
CYP3a4-inh 0.018
CYP3a4-sub 0.269
Excretion
CL 7.728
T12 0.932
Toxicity
hERG 0.017
Ames 0.079
ROA 0.132
SkinSen 0.562
Carcinogencity 0.4
EI 0.956
Respiratory 0.148
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.635758
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