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

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Chemoinformaics analysis of BENZYL ETHER


Physiochemical Properties
Molecular Weight 198.265 nRot 4
Heavy Atom Molecular Weight 184.153 nRig 12
Exact Molecular Weight 198.104 nRing 2
Solubility: LogS -3.745 nHRing 0
Solubility: LogP 3.195 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 2
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 1 No. of Arom Bond 12
nHA 1 APOL 33.5171
nHD 0 BPOL 15.7809
Medicinal Chemistry Properties
QED 0.731
Synth 1.253
Natural Product Likeliness -0.352
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.011
Pgp-sub 0.047
HIA 0.003
CACO-2 -4.395
Distribution
MDCK 0.0000576
BBB 0.732
PPB 0.953478
VDSS 1.01
Metabolism
FU 0.054318
CYP1A2-inh 0.857
CYP1A2-sub 0.251
CYP2c19-inh 0.91
CYP2c19-sub 0.065
CYP2c9-inh 0.486
CYP2c9-sub 0.03
CYP2d6-inh 0.045
CYP2d6-sub 0.084
CYP3a4-inh 0.018
CYP3a4-sub 0.311
Excretion
CL 9.153
T12 0.669
Toxicity
hERG 0.195
Ames 0.107
ROA 0.042
SkinSen 0.738
Carcinogencity 0.636
EI 0.989
Respiratory 0.027
NR-Aromatase 0.012
Antiviral Prediction
Antiviral No
Prediction 0.65329
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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