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

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Chemoinformaics analysis of Gardenin E


Physiochemical Properties
Molecular Weight 390.344 nRot 5
Heavy Atom Molecular Weight 372.2 nRig 18
Exact Molecular Weight 390.095 nRing 3
Solubility: LogS -3.736 nHRing 1
Solubility: LogP 2.737 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 9 No. of Arom Bond 17
nHA 9 APOL 50.9503
nHD 3 BPOL 27.6057
Medicinal Chemistry Properties
QED 0.602
Synth 2.814
Natural Product Likeliness 1.439
NR-PPAR-gamma 0.896
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.995
Pgp-sub 0.001
HIA 0.102
CACO-2 -5.008
Distribution
MDCK 0.0000209
BBB 0.002
PPB 0.853873
VDSS 0.852
Metabolism
FU 0.277812
CYP1A2-inh 0.533
CYP1A2-sub 0.979
CYP2c19-inh 0.059
CYP2c19-sub 0.166
CYP2c9-inh 0.601
CYP2c9-sub 0.746
CYP2d6-inh 0.034
CYP2d6-sub 0.316
CYP3a4-inh 0.306
CYP3a4-sub 0.317
Excretion
CL 3.048
T12 0.756
Toxicity
hERG 0.32
Ames 0.286
ROA 0.253
SkinSen 0.847
Carcinogencity 0.024
EI 0.787
Respiratory 0.169
NR-Aromatase 0.858
Antiviral Prediction
Antiviral Yes
Prediction 0.930464
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