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Chemoinformaics analysis of Lambertiainc Acid


Physiochemical Properties
Molecular Weight 316.441 nRot 4
Heavy Atom Molecular Weight 288.217 nRig 18
Exact Molecular Weight 316.204 nRing 3
Solubility: LogS -4.526 nHRing 1
Solubility: LogP 4.248 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 2 APOL 54.4762
nHD 1 BPOL 30.6938
Medicinal Chemistry Properties
QED 0.788
Synth 4.051
Natural Product Likeliness 2.749
NR-PPAR-gamma 0.569
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.005
CACO-2 -5.175
Distribution
MDCK 0.0000183
BBB 0.196
PPB 0.923479
VDSS 1.187
Metabolism
FU 0.030481
CYP1A2-inh 0.061
CYP1A2-sub 0.261
CYP2c19-inh 0.054
CYP2c19-sub 0.406
CYP2c9-inh 0.414
CYP2c9-sub 0.347
CYP2d6-inh 0.023
CYP2d6-sub 0.289
CYP3a4-inh 0.448
CYP3a4-sub 0.203
Excretion
CL 3.796
T12 0.33
Toxicity
hERG 0.02
Ames 0.009
ROA 0.944
SkinSen 0.106
Carcinogencity 0.763
EI 0.463
Respiratory 0.969
NR-Aromatase 0.191
Antiviral Prediction
Antiviral No
Prediction 0.732219
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