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

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Chemoinformaics analysis of Lonijaposide F


Physiochemical Properties
Molecular Weight 507.492 nRot 9
Heavy Atom Molecular Weight 478.26 nRig 22
Exact Molecular Weight 507.174 nRing 3
Solubility: LogS -0.999 nHRing 3
Solubility: LogP -1.773 No. of Aliphatic Rings 2
Acid Count 2 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 65 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 11 No. of Arom Bond 6
nHA 10 APOL 69.339
nHD 5 BPOL 38.615
Medicinal Chemistry Properties
QED 0.182
Synth 5.345
Natural Product Likeliness 2.304
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.574
HIA 0.998
CACO-2 -6.003
Distribution
MDCK 0.000171238
BBB 0.755
PPB 0.246246
VDSS 0.225
Metabolism
FU 0.696838
CYP1A2-inh 0.006
CYP1A2-sub 0.017
CYP2c19-inh 0.007
CYP2c19-sub 0.048
CYP2c9-inh 0.002
CYP2c9-sub 0.025
CYP2d6-inh 0.017
CYP2d6-sub 0.07
CYP3a4-inh 0.007
CYP3a4-sub 0.032
Excretion
CL 1.606
T12 0.788
Toxicity
hERG 0.061
Ames 0.021
ROA 0.445
SkinSen 0.033
Carcinogencity 0.821
EI 0.006
Respiratory 0.679
NR-Aromatase 0.001
Antiviral Prediction
Antiviral Yes
Prediction 0.765122
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