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

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Chemoinformaics analysis of Islandicin


Physiochemical Properties
Molecular Weight 270.24 nRot 0
Heavy Atom Molecular Weight 260.16 nRig 18
Exact Molecular Weight 270.053 nRing 3
Solubility: LogS -4.182 nHRing 0
Solubility: LogP 3.647 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 35.7279
nHD 3 BPOL 11.7681
Medicinal Chemistry Properties
QED 0.638
Synth 2.622
Natural Product Likeliness 1.856
NR-PPAR-gamma 0.936
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.113
Pgp-sub 0
HIA 0.082
CACO-2 -5.025
Distribution
MDCK 0.000013
BBB 0.009
PPB 0.996904
VDSS 0.335
Metabolism
FU 0.0251586
CYP1A2-inh 0.973
CYP1A2-sub 0.206
CYP2c19-inh 0.208
CYP2c19-sub 0.062
CYP2c9-inh 0.757
CYP2c9-sub 0.494
CYP2d6-inh 0.602
CYP2d6-sub 0.178
CYP3a4-inh 0.372
CYP3a4-sub 0.097
Excretion
CL 5.013
T12 0.599
Toxicity
hERG 0.005
Ames 0.851
ROA 0.744
SkinSen 0.918
Carcinogencity 0.776
EI 0.955
Respiratory 0.246
NR-Aromatase 0.626
Antiviral Prediction
Antiviral Yes
Prediction 0.698331
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