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

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Chemoinformaics analysis of benjaminamide


Physiochemical Properties
Molecular Weight 682.128 nRot 38
Heavy Atom Molecular Weight 598.464 nRig 2
Exact Molecular Weight 681.627 nRing 0
Solubility: LogS -1.784 nHRing 0
Solubility: LogP 12.501 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 131 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 48 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 83 No. of Saturated Hetero Cycles 0
No. of Carbon atom 42 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 130.594
nHD 5 BPOL 84.7042
Medicinal Chemistry Properties
QED 0.033
Synth 3.916
Natural Product Likeliness 1.059
NR-PPAR-gamma 0.842
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.244
HIA 0.232
CACO-2 -5.326
Distribution
MDCK 0.00000424
BBB 0.001
PPB 1.02109
VDSS 0.727
Metabolism
FU 0.0115247
CYP1A2-inh 0.026
CYP1A2-sub 0.125
CYP2c19-inh 0.087
CYP2c19-sub 0.034
CYP2c9-inh 0.043
CYP2c9-sub 0.995
CYP2d6-inh 0.062
CYP2d6-sub 0.016
CYP3a4-inh 0.195
CYP3a4-sub 0.006
Excretion
CL 3.953
T12 0.045
Toxicity
hERG 0.652
Ames 0.019
ROA 0.003
SkinSen 0.962
Carcinogencity 0.007
EI 0.017
Respiratory 0.526
NR-Aromatase 0.189
Antiviral Prediction
Antiviral No
Prediction 0.5952
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