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Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2Cl)on1
Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2Cl)on1
Optimized 10
Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2[C@@H]2CCO2)on1
C21H26N2O4
MolWeight370.19
TPSA66.08
logP3.83
QED0.62
SAscore3.27
Similarity0.75
Cc1cc(CCCCCOc2ccc(C3=NCCS3(=O)=O)cc2Cl)on1
C18H21ClN2O4S
MolWeight396.09
TPSA81.76
logP3.26
QED0.64
SAscore3.04
Similarity0.71
Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2C(O)=NC2CC2)on1
C22H27N3O4
MolWeight397.2
TPSA89.44
logP4.06
QED0.37
SAscore3.06
Similarity0.71
Cc1cc(CCCCCc2ccc(C3=NCCCO3)cc2Cl)on1
C19H23ClN2O2
MolWeight346.14
TPSA47.62
logP4.78
QED0.68
SAscore2.69
Similarity0.71
Cc1cc(CCCCCOc2ccc(-c3nnno3)cc2Cl)on1
C16H17ClN4O3
MolWeight348.1
TPSA87.07
logP3.79
QED0.57
SAscore2.85
Similarity0.69
Cc1cc(CCCCCOc2ccc(-c3nnon3)cc2Cl)on1
C16H17ClN4O3
MolWeight348.1
TPSA87.07
logP3.73
QED0.57
SAscore2.86
Similarity0.69
Cc1cc(CCCCCOc2ccc(C3=NOC(O)=NC3)cc2Cl)on1
C18H20ClN3O4
MolWeight377.11
TPSA89.44
logP3.73
QED0.7
SAscore3.06
Similarity0.69
Cc1cc(CCCCCOc2ccc(-c3ccnc(Cl)n3)cc2C2=NCCO2)on1
C22H23ClN4O3
MolWeight426.15
TPSA82.63
logP4.22
QED0.37
SAscore2.89
Similarity0.68
Cc1cc(CCCCCOc2ccc(C3=NCCOCCCO3)cc2C(F)F)on1
C22H28F2N2O4
MolWeight422.2
TPSA66.08
logP4.79
QED0.54
SAscore3.38
Similarity0.67
Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2OC2CCS(=O)(=O)C2)on1
C22H28N2O6S
MolWeight448.17
TPSA100.22
logP3.18
QED0.51
SAscore3.4
Similarity0.67
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)348.83
???
Molecular Refractivity (MR)93.098
???
Volume313
???
Density1.114
???
pKa5.521
???
Check Acidbase
???
nHA5
???
nHD0
???
nRot8
???
nRing3
???
MaxRing6
???
nHet6
???
fChar0
???
nRig16
???
Flexibility0.5
???
Stereo Centers0
???
TPSA56.85
???
logS-5.758
???
logP4.205
???
Medicinal Chemistry
QED0.671
???
SAscore2.604
???
SCscore4.335
???
Fsp30.444
???
NPscore-1.062
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.307
???
MDCK Permeability-5.9e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB99.403%
???
VD2.691
???
BBB Penetration++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+
???
Excretion
CL0.654
???
T1/20.119
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.972
???
IGC502.004
???
LC50FM5.836
???
LC50DM8.413
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR-
???
NR-Aromatase---
???
NR-ER--
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE+
???
SR-ATAD5---
???
SR-HSE--
???
SR-MMP---
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???