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

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Chemoinformaics analysis of O-Methyllycorenine


Physiochemical Properties
Molecular Weight 331.412 nRot 3
Heavy Atom Molecular Weight 306.212 nRig 20
Exact Molecular Weight 331.178 nRing 4
Solubility: LogS -2.453 nHRing 2
Solubility: LogP 2.092 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 52.7078
nHD 0 BPOL 33.7342
Medicinal Chemistry Properties
QED 0.797
Synth 4.17
Natural Product Likeliness 1.952
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.925
Pgp-sub 0.558
HIA 0.006
CACO-2 -4.561
Distribution
MDCK 0.0000155
BBB 0.985
PPB 0.698385
VDSS 2.335
Metabolism
FU 0.240137
CYP1A2-inh 0.036
CYP1A2-sub 0.899
CYP2c19-inh 0.037
CYP2c19-sub 0.945
CYP2c9-inh 0.021
CYP2c9-sub 0.38
CYP2d6-inh 0.048
CYP2d6-sub 0.88
CYP3a4-inh 0.05
CYP3a4-sub 0.907
Excretion
CL 10.512
T12 0.29
Toxicity
hERG 0.039
Ames 0.721
ROA 0.956
SkinSen 0.077
Carcinogencity 0.804
EI 0.014
Respiratory 0.965
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.578627
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