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

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Chemoinformaics analysis of Mauritine B


Physiochemical Properties
Molecular Weight 617.791 nRot 9
Heavy Atom Molecular Weight 570.415 nRig 31
Exact Molecular Weight 617.358 nRing 5
Solubility: LogS -4.353 nHRing 3
Solubility: LogP 3.902 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 92 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 45 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 47 No. of Saturated Hetero Cycles 1
No. of Carbon atom 35 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 99.2993
nHD 3 BPOL 57.4887
Medicinal Chemistry Properties
QED 0.447
Synth 5.848
Natural Product Likeliness 1.034
NR-PPAR-gamma 0.073
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.247
HIA 0.049
CACO-2 -5.132
Distribution
MDCK 0.0000108
BBB 0.126
PPB 0.890354
VDSS 0.955
Metabolism
FU 0.0420664
CYP1A2-inh 0.006
CYP1A2-sub 0.052
CYP2c19-inh 0.385
CYP2c19-sub 0.854
CYP2c9-inh 0.67
CYP2c9-sub 0.112
CYP2d6-inh 0.222
CYP2d6-sub 0.415
CYP3a4-inh 0.938
CYP3a4-sub 0.898
Excretion
CL 8.446
T12 0.272
Toxicity
hERG 0.234
Ames 0.184
ROA 0.869
SkinSen 0.027
Carcinogencity 0.507
EI 0.005
Respiratory 0.128
NR-Aromatase 0.009
Antiviral Prediction
Antiviral Yes
Prediction 0.924224
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