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Chemoinformaics analysis of  Labriformin


Physiochemical Properties
Molecular Weight 617.717 nRot 1
Heavy Atom Molecular Weight 578.405 nRig 43
Exact Molecular Weight 617.229 nRing 9
Solubility: LogS -3.411 nHRing 5
Solubility: LogP 2.511 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 82 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 43 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 39 No. of Saturated Hetero Cycles 3
No. of Carbon atom 31 No. of Saturated Rings 7
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 12 APOL 89.7949
nHD 3 BPOL 53.1411
Medicinal Chemistry Properties
QED 0.27
Synth 7.201
Natural Product Likeliness 2.917
NR-PPAR-gamma 0.957
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.719
HIA 0.611
CACO-2 -5.353
Distribution
MDCK 0.0000156
BBB 0.947
PPB 0.865224
VDSS 1.119
Metabolism
FU 0.0986792
CYP1A2-inh 0.003
CYP1A2-sub 0.954
CYP2c19-inh 0.018
CYP2c19-sub 0.634
CYP2c9-inh 0.06
CYP2c9-sub 0.048
CYP2d6-inh 0.004
CYP2d6-sub 0.273
CYP3a4-inh 0.376
CYP3a4-sub 0.864
Excretion
CL 9.734
T12 0.019
Toxicity
hERG 0.524
Ames 0.23
ROA 0.998
SkinSen 0.137
Carcinogencity 0.36
EI 0.005
Respiratory 0.98
NR-Aromatase 0.936
Antiviral Prediction
Antiviral Yes
Prediction 0.829655
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