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

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Chemoinformaics analysis of Malabathrin E


Physiochemical Properties
Molecular Weight 1178.88 nRot 4
Heavy Atom Molecular Weight 1140.57 nRig 75
Exact Molecular Weight 1178.14 nRing 12
Solubility: LogS -3.195 nHRing 5
Solubility: LogP 2.387 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 123 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 85 No. of Aromatic Carbocycles 6
nHetero 30 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 1
No. of Carbon atom 55 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 36
No. of Oxygen atom 30 No. of Arom Bond 36
nHA 30 APOL 141.248
nHD 17 BPOL 55.4819
Medicinal Chemistry Properties
QED 0.052
Synth 7.414
Natural Product Likeliness 1.425
NR-PPAR-gamma 0.309
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.734
Pgp-sub 0
HIA 1
CACO-2 -7.259
Distribution
MDCK 0.00000367
BBB 0
PPB 0.862004
VDSS 0.238
Metabolism
FU 0.539874
CYP1A2-inh 0.002
CYP1A2-sub 0.007
CYP2c19-inh 0.004
CYP2c19-sub 0.017
CYP2c9-inh 0.222
CYP2c9-sub 0.023
CYP2d6-inh 0
CYP2d6-sub 0.06
CYP3a4-inh 0.009
CYP3a4-sub 0.033
Excretion
CL 10.441
T12 0.734
Toxicity
hERG 0.001
Ames 0.054
ROA 0.075
SkinSen 0.939
Carcinogencity 0.003
EI 0.915
Respiratory 0
NR-Aromatase 0.102
Antiviral Prediction
Antiviral Yes
Prediction 0.738553
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