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Chemoinformaics analysis of Lanceolarin


Physiochemical Properties
Molecular Weight 578.523 nRot 8
Heavy Atom Molecular Weight 548.283 nRig 29
Exact Molecular Weight 578.164 nRing 5
Solubility: LogS -3.889 nHRing 3
Solubility: LogP -0.3 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 14 No. of Arom Bond 17
nHA 14 APOL 76.3218
nHD 7 BPOL 41.3802
Medicinal Chemistry Properties
QED 0.167
Synth 4.599
Natural Product Likeliness 2.034
NR-PPAR-gamma 0.904
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.985
HIA 0.942
CACO-2 -6.273
Distribution
MDCK 0.0000268
BBB 0.171
PPB 0.76083
VDSS 0.606
Metabolism
FU 0.131528
CYP1A2-inh 0.02
CYP1A2-sub 0.088
CYP2c19-inh 0.016
CYP2c19-sub 0.066
CYP2c9-inh 0.006
CYP2c9-sub 0.196
CYP2d6-inh 0.025
CYP2d6-sub 0.218
CYP3a4-inh 0.041
CYP3a4-sub 0.032
Excretion
CL 1.651
T12 0.194
Toxicity
hERG 0.102
Ames 0.503
ROA 0.089
SkinSen 0.043
Carcinogencity 0.77
EI 0.009
Respiratory 0.012
NR-Aromatase 0.917
Antiviral Prediction
Antiviral Yes
Prediction 0.847065
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