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Chemoinformaics analysis of Momordin Ic


Physiochemical Properties
Molecular Weight 764.95 nRot 6
Heavy Atom Molecular Weight 700.438 nRig 40
Exact Molecular Weight 764.435 nRing 7
Solubility: LogS -3.628 nHRing 2
Solubility: LogP 4.186 No. of Aliphatic Rings 7
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 118 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 54 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 2
No. of Carbon atom 41 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 11 APOL 121.571
nHD 7 BPOL 72.8852
Medicinal Chemistry Properties
QED 0.152
Synth 5.736
Natural Product Likeliness 2.742
NR-PPAR-gamma 0.668
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.202
Pgp-sub 0.004
HIA 0.74
CACO-2 -6.002
Distribution
MDCK 0.00000948
BBB 0.068
PPB 0.876446
VDSS 0.428
Metabolism
FU 0.110611
CYP1A2-inh 0.001
CYP1A2-sub 0.424
CYP2c19-inh 0.003
CYP2c19-sub 0.178
CYP2c9-inh 0.01
CYP2c9-sub 0.07
CYP2d6-inh 0.027
CYP2d6-sub 0.093
CYP3a4-inh 0.039
CYP3a4-sub 0.012
Excretion
CL 0.778
T12 0.507
Toxicity
hERG 0.008
Ames 0.068
ROA 0.097
SkinSen 0.035
Carcinogencity 0.056
EI 0.01
Respiratory 0.964
NR-Aromatase 0.77
Antiviral Prediction
Antiviral Yes
Prediction 0.856718
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