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

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Chemoinformaics analysis of mauritine F


Physiochemical Properties
Molecular Weight 561.683 nRot 7
Heavy Atom Molecular Weight 522.371 nRig 31
Exact Molecular Weight 561.295 nRing 5
Solubility: LogS -3.345 nHRing 3
Solubility: LogP 2.561 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 39 No. of Saturated Hetero Cycles 1
No. of Carbon atom 31 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 87.2849
nHD 4 BPOL 48.3231
Medicinal Chemistry Properties
QED 0.472
Synth 5.587
Natural Product Likeliness 0.994
NR-PPAR-gamma 0.045
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.994
Pgp-sub 0.19
HIA 0.578
CACO-2 -5.473
Distribution
MDCK 0.00000663
BBB 0.077
PPB 0.826317
VDSS 0.475
Metabolism
FU 0.193585
CYP1A2-inh 0.005
CYP1A2-sub 0.046
CYP2c19-inh 0.175
CYP2c19-sub 0.454
CYP2c9-inh 0.211
CYP2c9-sub 0.125
CYP2d6-inh 0.038
CYP2d6-sub 0.241
CYP3a4-inh 0.881
CYP3a4-sub 0.57
Excretion
CL 2.907
T12 0.587
Toxicity
hERG 0.317
Ames 0.261
ROA 0.854
SkinSen 0.019
Carcinogencity 0.096
EI 0.003
Respiratory 0.036
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.876814
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