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

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Chemoinformaics analysis of elaeocarpusin


Physiochemical Properties
Molecular Weight 1110.76 nRot 2
Heavy Atom Molecular Weight 1076.48 nRig 72
Exact Molecular Weight 1110.1 nRing 13
Solubility: LogS -1.612 nHRing 8
Solubility: LogP 1.235 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 113 No. of Aliphatic Hetero Cycles 8
No. of Heavy Atom 79 No. of Aromatic Carbocycles 4
nHetero 32 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 1
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 5
No. of Carbon atom 47 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 32 No. of Arom Bond 24
nHA 32 APOL 126.825
nHD 15 BPOL 57.545
Medicinal Chemistry Properties
QED 0.054
Synth 8.131
Natural Product Likeliness 1.562
NR-PPAR-gamma 0.11
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.14
Pgp-sub 0.071
HIA 1
CACO-2 -7.084
Distribution
MDCK 0.0000258
BBB 0.003
PPB 0.815529
VDSS 0.572
Metabolism
FU 0.408835
CYP1A2-inh 0.004
CYP1A2-sub 0.045
CYP2c19-inh 0.005
CYP2c19-sub 0.026
CYP2c9-inh 0.259
CYP2c9-sub 0.013
CYP2d6-inh 0
CYP2d6-sub 0.052
CYP3a4-inh 0.026
CYP3a4-sub 0.032
Excretion
CL 5.021
T12 0.144
Toxicity
hERG 0.001
Ames 0.35
ROA 0.007
SkinSen 0.439
Carcinogencity 0.025
EI 0.892
Respiratory 0
NR-Aromatase 0.3
Antiviral Prediction
Antiviral Yes
Prediction 0.777599
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