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

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Chemoinformaics analysis of ELEMOL ACETATE


Physiochemical Properties
Molecular Weight 264.409 nRot 4
Heavy Atom Molecular Weight 236.185 nRig 9
Exact Molecular Weight 264.209 nRing 1
Solubility: LogS -4.098 nHRing 0
Solubility: LogP 4.54 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 48.6642
nHD 0 BPOL 30.6938
Medicinal Chemistry Properties
QED 0.551
Synth 4.203
Natural Product Likeliness 2.578
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.776
Pgp-sub 0
HIA 0.015
CACO-2 -4.555
Distribution
MDCK 0.0000208
BBB 0.834
PPB 0.853657
VDSS 1.85
Metabolism
FU 0.136759
CYP1A2-inh 0.112
CYP1A2-sub 0.217
CYP2c19-inh 0.204
CYP2c19-sub 0.902
CYP2c9-inh 0.244
CYP2c9-sub 0.38
CYP2d6-inh 0.038
CYP2d6-sub 0.426
CYP3a4-inh 0.692
CYP3a4-sub 0.374
Excretion
CL 3.926
T12 0.138
Toxicity
hERG 0.013
Ames 0.003
ROA 0.014
SkinSen 0.143
Carcinogencity 0.117
EI 0.682
Respiratory 0.896
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.814171
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A database of all the medicinal plants having PAN India presence.
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