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

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Chemoinformaics analysis of Meliacarpinin E


Physiochemical Properties
Molecular Weight 690.783 nRot 5
Heavy Atom Molecular Weight 640.383 nRig 37
Exact Molecular Weight 690.325 nRing 8
Solubility: LogS -4.469 nHRing 5
Solubility: LogP 2.62 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 99 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 49 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 4
No. of Carbon atom 36 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 103.886
nHD 3 BPOL 65.7843
Medicinal Chemistry Properties
QED 0.282
Synth 7.63
Natural Product Likeliness 3.222
NR-PPAR-gamma 0.919
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.928
HIA 0.03
CACO-2 -5.241
Distribution
MDCK 0.0000541
BBB 0.422
PPB 0.570558
VDSS 1.849
Metabolism
FU 0.177062
CYP1A2-inh 0.001
CYP1A2-sub 0.993
CYP2c19-inh 0.016
CYP2c19-sub 0.87
CYP2c9-inh 0.026
CYP2c9-sub 0.004
CYP2d6-inh 0.002
CYP2d6-sub 0.131
CYP3a4-inh 0.817
CYP3a4-sub 0.849
Excretion
CL 2.175
T12 0.008
Toxicity
hERG 0.305
Ames 0.871
ROA 0.96
SkinSen 0.016
Carcinogencity 0.347
EI 0.01
Respiratory 0.982
NR-Aromatase 0.852
Antiviral Prediction
Antiviral Yes
Prediction 0.851532
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