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

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Chemoinformaics analysis of Mauritine H


Physiochemical Properties
Molecular Weight 589.737 nRot 8
Heavy Atom Molecular Weight 546.393 nRig 31
Exact Molecular Weight 589.326 nRing 5
Solubility: LogS -4.123 nHRing 3
Solubility: LogP 3.387 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 86 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 43 No. of Saturated Hetero Cycles 1
No. of Carbon atom 33 No. of Saturated Rings 1
No. of Nitrogen atom 5 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 6 APOL 93.2921
nHD 3 BPOL 53.4759
Medicinal Chemistry Properties
QED 0.488
Synth 5.671
Natural Product Likeliness 0.887
NR-PPAR-gamma 0.066
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.998
Pgp-sub 0.166
HIA 0.084
CACO-2 -5.254
Distribution
MDCK 0.00000705
BBB 0.095
PPB 0.809637
VDSS 0.619
Metabolism
FU 0.171921
CYP1A2-inh 0.009
CYP1A2-sub 0.065
CYP2c19-inh 0.31
CYP2c19-sub 0.838
CYP2c9-inh 0.7
CYP2c9-sub 0.553
CYP2d6-inh 0.326
CYP2d6-sub 0.62
CYP3a4-inh 0.938
CYP3a4-sub 0.751
Excretion
CL 5.626
T12 0.449
Toxicity
hERG 0.253
Ames 0.127
ROA 0.891
SkinSen 0.028
Carcinogencity 0.278
EI 0.004
Respiratory 0.035
NR-Aromatase 0.011
Antiviral Prediction
Antiviral Yes
Prediction 0.929452
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