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

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Chemoinformaics analysis of Lochnerine


Physiochemical Properties
Molecular Weight 324.424 nRot 2
Heavy Atom Molecular Weight 300.232 nRig 23
Exact Molecular Weight 324.184 nRing 6
Solubility: LogS -2.097 nHRing 5
Solubility: LogP 3.035 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 3
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 3 APOL 53.207
nHD 2 BPOL 28.093
Medicinal Chemistry Properties
QED 0.835
Synth 5.155
Natural Product Likeliness 1.936
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.443
HIA 0.009
CACO-2 -4.698
Distribution
MDCK 0.00000767
BBB 0.874
PPB 0.906268
VDSS 2.153
Metabolism
FU 0.0809747
CYP1A2-inh 0.477
CYP1A2-sub 0.917
CYP2c19-inh 0.173
CYP2c19-sub 0.816
CYP2c9-inh 0.064
CYP2c9-sub 0.895
CYP2d6-inh 0.785
CYP2d6-sub 0.914
CYP3a4-inh 0.344
CYP3a4-sub 0.885
Excretion
CL 10.757
T12 0.247
Toxicity
hERG 0.009
Ames 0.094
ROA 0.951
SkinSen 0.035
Carcinogencity 0.927
EI 0.01
Respiratory 0.982
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.717375
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