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

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Chemoinformaics analysis of Mauritine C


Physiochemical Properties
Molecular Weight 490.604 nRot 5
Heavy Atom Molecular Weight 456.332 nRig 30
Exact Molecular Weight 490.258 nRing 5
Solubility: LogS -3.279 nHRing 3
Solubility: LogP 2.866 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 70 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 36 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 28 No. of Saturated Rings 1
No. of Nitrogen atom 4 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 77.039
nHD 3 BPOL 41.869
Medicinal Chemistry Properties
QED 0.669
Synth 5.435
Natural Product Likeliness 1.149
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.982
Pgp-sub 0.017
HIA 0.234
CACO-2 -5.023
Distribution
MDCK 0.0000143
BBB 0.128
PPB 0.833146
VDSS 0.623
Metabolism
FU 0.177002
CYP1A2-inh 0.016
CYP1A2-sub 0.068
CYP2c19-inh 0.421
CYP2c19-sub 0.789
CYP2c9-inh 0.486
CYP2c9-sub 0.376
CYP2d6-inh 0.195
CYP2d6-sub 0.542
CYP3a4-inh 0.921
CYP3a4-sub 0.757
Excretion
CL 5.025
T12 0.435
Toxicity
hERG 0.533
Ames 0.719
ROA 0.822
SkinSen 0.029
Carcinogencity 0.66
EI 0.004
Respiratory 0.218
NR-Aromatase 0.055
Antiviral Prediction
Antiviral Yes
Prediction 0.902958
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