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Chemoinformaics analysis of Sanguiin H-4


Physiochemical Properties
Molecular Weight 634.455 nRot 3
Heavy Atom Molecular Weight 612.279 nRig 34
Exact Molecular Weight 634.081 nRing 5
Solubility: LogS -1.873 nHRing 2
Solubility: LogP 0.738 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 3
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 18 No. of Arom Bond 18
nHA 18 APOL 74.1954
nHD 11 BPOL 31.6186
Medicinal Chemistry Properties
QED 0.1
Synth 5.115
Natural Product Likeliness 1.487
NR-PPAR-gamma 0.105
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.076
Pgp-sub 0.007
HIA 0.995
CACO-2 -6.938
Distribution
MDCK 0.00000703
BBB 0.008
PPB 0.896246
VDSS 0.58
Metabolism
FU 0.23069
CYP1A2-inh 0.186
CYP1A2-sub 0.006
CYP2c19-inh 0.009
CYP2c19-sub 0.027
CYP2c9-inh 0.271
CYP2c9-sub 0.029
CYP2d6-inh 0.005
CYP2d6-sub 0.083
CYP3a4-inh 0.02
CYP3a4-sub 0.003
Excretion
CL 9.084
T12 0.954
Toxicity
hERG 0.073
Ames 0.162
ROA 0
SkinSen 0.926
Carcinogencity 0.013
EI 0.895
Respiratory 0.006
NR-Aromatase 0.245
Antiviral Prediction
Antiviral Yes
Prediction 0.760989
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