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

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Chemoinformaics analysis of Eugenigrandin A


Physiochemical Properties
Molecular Weight 1222.89 nRot 2
Heavy Atom Molecular Weight 1184.58 nRig 76
Exact Molecular Weight 1222.13 nRing 13
Solubility: LogS -4.054 nHRing 6
Solubility: LogP 2.299 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 7
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 126 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 88 No. of Aromatic Carbocycles 7
nHetero 32 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 56 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 42
No. of Oxygen atom 32 No. of Arom Bond 42
nHA 32 APOL 144.522
nHD 21 BPOL 52.8779
Medicinal Chemistry Properties
QED 0.067
Synth 4.811
Natural Product Likeliness 1.183
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.109
Pgp-sub 0
HIA 1
CACO-2 -7.521
Distribution
MDCK 0.00000172
BBB 0
PPB 0.949476
VDSS 0.055
Metabolism
FU 1.24388
CYP1A2-inh 0.002
CYP1A2-sub 0.004
CYP2c19-inh 0.002
CYP2c19-sub 0.013
CYP2c9-inh 0.083
CYP2c9-sub 0.01
CYP2d6-inh 0
CYP2d6-sub 0.042
CYP3a4-inh 0
CYP3a4-sub 0.007
Excretion
CL 8.461
T12 0.874
Toxicity
hERG 0.004
Ames 0.056
ROA 0
SkinSen 0.968
Carcinogencity 0.001
EI 0.943
Respiratory 0
NR-Aromatase 0.168
Antiviral Prediction
Antiviral Yes
Prediction 0.755787
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