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

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Chemoinformaics analysis of Mahanimbine


Physiochemical Properties
Molecular Weight 331.459 nRot 3
Heavy Atom Molecular Weight 306.259 nRig 21
Exact Molecular Weight 331.194 nRing 4
Solubility: LogS -6.743 nHRing 2
Solubility: LogP 6.923 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 1 No. of Arom Bond 15
nHA 1 APOL 56.9818
nHD 1 BPOL 27.3862
Medicinal Chemistry Properties
QED 0.541
Synth 3.359
Natural Product Likeliness 2.478
NR-PPAR-gamma 0.911
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.996
Pgp-sub 0.043
HIA 0.011
CACO-2 -5.008
Distribution
MDCK 0.000014
BBB 0.112
PPB 0.955642
VDSS 4.365
Metabolism
FU 0.0335839
CYP1A2-inh 0.973
CYP1A2-sub 0.334
CYP2c19-inh 0.938
CYP2c19-sub 0.556
CYP2c9-inh 0.833
CYP2c9-sub 0.859
CYP2d6-inh 0.965
CYP2d6-sub 0.588
CYP3a4-inh 0.902
CYP3a4-sub 0.322
Excretion
CL 7.828
T12 0.061
Toxicity
hERG 0.675
Ames 0.436
ROA 0.444
SkinSen 0.927
Carcinogencity 0.736
EI 0.173
Respiratory 0.973
NR-Aromatase 0.826
Antiviral Prediction
Antiviral No
Prediction 0.780848
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