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Chemoinformaics analysis of  Matteuorienate-C


Physiochemical Properties
Molecular Weight 588.562 nRot 9
Heavy Atom Molecular Weight 556.306 nRig 26
Exact Molecular Weight 588.184 nRing 4
Solubility: LogS -3.422 nHRing 2
Solubility: LogP 2.227 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 13 No. of Arom Bond 17
nHA 12 APOL 80.1934
nHD 6 BPOL 41.6506
Medicinal Chemistry Properties
QED 0.194
Synth 4.409
Natural Product Likeliness 1.825
NR-PPAR-gamma 0.956
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.989
HIA 0.846
CACO-2 -6.252
Distribution
MDCK 0.0000244
BBB 0.031
PPB 0.794925
VDSS 0.517
Metabolism
FU 0.074318
CYP1A2-inh 0.02
CYP1A2-sub 0.075
CYP2c19-inh 0.01
CYP2c19-sub 0.063
CYP2c9-inh 0.005
CYP2c9-sub 0.528
CYP2d6-inh 0.003
CYP2d6-sub 0.119
CYP3a4-inh 0.014
CYP3a4-sub 0.034
Excretion
CL 2.336
T12 0.758
Toxicity
hERG 0.004
Ames 0.29
ROA 0.135
SkinSen 0.041
Carcinogencity 0.114
EI 0.005
Respiratory 0.011
NR-Aromatase 0.627
Antiviral Prediction
Antiviral Yes
Prediction 0.862386
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