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

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Chemoinformaics analysis of Phenethyl anthranilate


Physiochemical Properties
Molecular Weight 241.29 nRot 4
Heavy Atom Molecular Weight 226.17 nRig 32
Exact Molecular Weight 241.11 nRing 2
Solubility: LogS 0.064 nHRing 0
Solubility: LogP -0.57 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 3 APOL 37.7559
nHD 1 BPOL 17.0821
Medicinal Chemistry Properties
QED 0.541
Synth 2.9
Natural Product Likeliness -0.01
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.018
CACO-2 -5.038
Distribution
MDCK 0.0000125
BBB 0.003
PPB 0.113945
VDSS 0.408
Metabolism
FU 0.16343
CYP1A2-inh 0
CYP1A2-sub 0.053
CYP2c19-inh 0.007
CYP2c19-sub 0.044
CYP2c9-inh 0
CYP2c9-sub 0
CYP2d6-inh 0.002
CYP2d6-sub 0.007
CYP3a4-inh 0.006
CYP3a4-sub 0.131
Excretion
CL 2.026
T12 0.246
Toxicity
hERG 0.998
Ames 0.034
ROA 0.16
SkinSen 0.958
Carcinogencity 0.528
EI 0.984
Respiratory 0.001
NR-Aromatase 0.724
Antiviral Prediction
Antiviral No
Prediction 0.628584
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A database of all the medicinal plants having PAN India presence.
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