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

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Chemoinformaics analysis of Helminthosporin


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 -4.163 nHRing 0
Solubility: LogP 3.698 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 2.719
Natural Product Likeliness 1.374
NR-PPAR-gamma 0.937
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.002
HIA 0.057
CACO-2 -5.011
Distribution
MDCK 0.00000912
BBB 0.007
PPB 0.98614
VDSS 0.326
Metabolism
FU 0.0214751
CYP1A2-inh 0.965
CYP1A2-sub 0.282
CYP2c19-inh 0.098
CYP2c19-sub 0.065
CYP2c9-inh 0.633
CYP2c9-sub 0.458
CYP2d6-inh 0.514
CYP2d6-sub 0.204
CYP3a4-inh 0.296
CYP3a4-sub 0.097
Excretion
CL 5.2
T12 0.616
Toxicity
hERG 0.023
Ames 0.818
ROA 0.352
SkinSen 0.929
Carcinogencity 0.754
EI 0.953
Respiratory 0.479
NR-Aromatase 0.757
Antiviral Prediction
Antiviral Yes
Prediction 0.698331
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