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

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Chemoinformaics analysis of Homoembelin


Physiochemical Properties
Molecular Weight 266.337 nRot 8
Heavy Atom Molecular Weight 244.161 nRig 7
Exact Molecular Weight 266.152 nRing 1
Solubility: LogS -2.971 nHRing 0
Solubility: LogP 3.978 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 42.9274
nHD 2 BPOL 23.8066
Medicinal Chemistry Properties
QED 0.263
Synth 2.673
Natural Product Likeliness 1.661
NR-PPAR-gamma 0.976
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.008
CACO-2 -4.86
Distribution
MDCK 0.0000252
BBB 0.031
PPB 0.981354
VDSS 2.222
Metabolism
FU 0.0178895
CYP1A2-inh 0.701
CYP1A2-sub 0.395
CYP2c19-inh 0.133
CYP2c19-sub 0.06
CYP2c9-inh 0.394
CYP2c9-sub 0.704
CYP2d6-inh 0.744
CYP2d6-sub 0.344
CYP3a4-inh 0.106
CYP3a4-sub 0.059
Excretion
CL 11.698
T12 0.904
Toxicity
hERG 0.011
Ames 0.587
ROA 0.079
SkinSen 0.968
Carcinogencity 0.377
EI 0.935
Respiratory 0.157
NR-Aromatase 0.834
Antiviral Prediction
Antiviral Yes
Prediction 0.789538
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