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

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Chemoinformaics analysis of Myrislignan


Physiochemical Properties
Molecular Weight 374.433 nRot 9
Heavy Atom Molecular Weight 348.225 nRig 13
Exact Molecular Weight 374.173 nRing 2
Solubility: LogS -3.444 nHRing 0
Solubility: LogP 2.895 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 57.2186
nHD 2 BPOL 33.0274
Medicinal Chemistry Properties
QED 0.653
Synth 3.203
Natural Product Likeliness 1.14
NR-PPAR-gamma 0.301
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.729
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.631
Distribution
MDCK 0.0000162
BBB 0.07
PPB 0.93365
VDSS 0.921
Metabolism
FU 0.0864178
CYP1A2-inh 0.478
CYP1A2-sub 0.946
CYP2c19-inh 0.482
CYP2c19-sub 0.873
CYP2c9-inh 0.64
CYP2c9-sub 0.874
CYP2d6-inh 0.838
CYP2d6-sub 0.927
CYP3a4-inh 0.904
CYP3a4-sub 0.809
Excretion
CL 10.4
T12 0.721
Toxicity
hERG 0.045
Ames 0.025
ROA 0.056
SkinSen 0.821
Carcinogencity 0.259
EI 0.042
Respiratory 0.104
NR-Aromatase 0.565
Antiviral Prediction
Antiviral No
Prediction 0.631351
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