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Chemoinformaics analysis of Moracin H


Physiochemical Properties
Molecular Weight 338.359 nRot 2
Heavy Atom Molecular Weight 320.215 nRig 22
Exact Molecular Weight 338.115 nRing 4
Solubility: LogS -3.804 nHRing 2
Solubility: LogP 4.791 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 15
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 5 APOL 49.4123
nHD 2 BPOL 23.2657
Medicinal Chemistry Properties
QED 0.678
Synth 3.055
Natural Product Likeliness 1.568
NR-PPAR-gamma 0.726
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.017
Pgp-sub 0.723
HIA 0.018
CACO-2 -4.851
Distribution
MDCK 0.0000143
BBB 0.008
PPB 0.958657
VDSS 1.069
Metabolism
FU 0.0508524
CYP1A2-inh 0.966
CYP1A2-sub 0.752
CYP2c19-inh 0.872
CYP2c19-sub 0.062
CYP2c9-inh 0.786
CYP2c9-sub 0.897
CYP2d6-inh 0.792
CYP2d6-sub 0.887
CYP3a4-inh 0.814
CYP3a4-sub 0.105
Excretion
CL 11.453
T12 0.724
Toxicity
hERG 0.02
Ames 0.046
ROA 0.205
SkinSen 0.809
Carcinogencity 0.361
EI 0.11
Respiratory 0.914
NR-Aromatase 0.883
Antiviral Prediction
Antiviral Yes
Prediction 0.823293
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