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

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Chemoinformaics analysis of Grantionin


Physiochemical Properties
Molecular Weight 328.32 nRot 4
Heavy Atom Molecular Weight 312.192 nRig 18
Exact Molecular Weight 328.095 nRing 3
Solubility: LogS -4.871 nHRing 1
Solubility: LogP 3.665 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 45.5407
nHD 1 BPOL 23.8633
Medicinal Chemistry Properties
QED 0.792
Synth 2.235
Natural Product Likeliness 0.748
NR-PPAR-gamma 0.02
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.885
Pgp-sub 0.007
HIA 0.02
CACO-2 -4.756
Distribution
MDCK 0.0000326
BBB 0.023
PPB 0.875634
VDSS 0.762
Metabolism
FU 0.109602
CYP1A2-inh 0.958
CYP1A2-sub 0.959
CYP2c19-inh 0.744
CYP2c19-sub 0.33
CYP2c9-inh 0.52
CYP2c9-sub 0.93
CYP2d6-inh 0.533
CYP2d6-sub 0.945
CYP3a4-inh 0.904
CYP3a4-sub 0.272
Excretion
CL 6.963
T12 0.489
Toxicity
hERG 0.042
Ames 0.335
ROA 0.062
SkinSen 0.825
Carcinogencity 0.025
EI 0.784
Respiratory 0.595
NR-Aromatase 0.81
Antiviral Prediction
Antiviral Yes
Prediction 0.861007
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