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

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Chemoinformaics analysis of Benzyl-Acetone


Physiochemical Properties
Molecular Weight 238.33 nRot 5
Heavy Atom Molecular Weight 220.186 nRig 13
Exact Molecular Weight 238.136 nRing 2
Solubility: LogS -4.061 nHRing 0
Solubility: LogP 3.71 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 41.1943
nHD 0 BPOL 18.9257
Medicinal Chemistry Properties
QED 0.776
Synth 1.641
Natural Product Likeliness 0.089
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.011
Pgp-sub 0.031
HIA 0.003
CACO-2 -4.477
Distribution
MDCK 0.0000326
BBB 0.751
PPB 0.971445
VDSS 0.577
Metabolism
FU 0.014259
CYP1A2-inh 0.645
CYP1A2-sub 0.742
CYP2c19-inh 0.938
CYP2c19-sub 0.111
CYP2c9-inh 0.808
CYP2c9-sub 0.095
CYP2d6-inh 0.219
CYP2d6-sub 0.174
CYP3a4-inh 0.081
CYP3a4-sub 0.6
Excretion
CL 13.884
T12 0.658
Toxicity
hERG 0.19
Ames 0.016
ROA 0.023
SkinSen 0.649
Carcinogencity 0.45
EI 0.985
Respiratory 0.031
NR-Aromatase 0.011
Antiviral Prediction
Antiviral No
Prediction 0.553251
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A database of all the medicinal plants having PAN India presence.
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