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CN(C)C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
CN(C)C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
Optimized 10
CN(C)C[C@H](N)Cn1c2ccc(Br)cc2c(=O)c2cc(Br)ccc21
C18H19Br2N3O
MolWeight450.99
TPSA51.26
logP2.46
QED0.62
SAscore3.0
Similarity0.72
CN(C)C[C@H](O)Cn1c(=O)c2ncc(Br)cc2c2cc(Br)ccc21
C17H17Br2N3O2
MolWeight452.97
TPSA58.36
logP2.4
QED0.62
SAscore3.02
Similarity0.67
CN(C)C[C@H](O)Cn1c(Br)cc2cc(Br)ccc21
C13H16Br2N2O
MolWeight373.96
TPSA28.4
logP2.77
QED0.89
SAscore3.15
Similarity0.59
CN(C)C[C@H](O)Cn1c(=S)ccc2cc(Br)ccc21
C14H17BrN2OS
MolWeight340.02
TPSA28.4
logP3.14
QED0.87
SAscore3.08
Similarity0.57
CN(C)C[C@H](O)CN1c2ccc(Br)cc2-c2cc(Br)ccc2S1=O
C17H18Br2N2O2S
MolWeight471.95
TPSA43.78
logP2.75
QED0.74
SAscore3.91
Similarity0.57
CN(C)C[C@H](O)Cn1c2ccc(Br)c3c2ccc(Br)c31
C15H16Br2N2O
MolWeight397.96
TPSA28.4
logP2.74
QED0.72
SAscore4.13
Similarity0.57
CN(C)C[C@H](O)Cn1c2c(c3cc(Br)ccc31)=CCSC=2
C16H19BrN2OS
MolWeight366.04
TPSA28.4
logP1.88
QED0.89
SAscore3.86
Similarity0.56
CN(C)C[C@H](O)Cn1c(=S)[nH]c(=O)c2cc(Br)ccc21
C13H16BrN3O2S
MolWeight357.01
TPSA61.26
logP1.78
QED0.82
SAscore3.03
Similarity0.55
CN(C)C[C@H](O)Cn1nc(Br)c2cc(Br)ccc21
C12H15Br2N3O
MolWeight374.96
TPSA41.29
logP2.6
QED0.89
SAscore3.13
Similarity0.55
CN(C)C[C@H](O)Cn1ccc(=O)c2cc(Br)ccc21
C14H17BrN2O2
MolWeight324.05
TPSA45.47
logP1.47
QED0.93
SAscore2.89
Similarity0.55
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)426.15
???
Molecular Refractivity (MR)99.405
???
Volume297
???
Density1.435
???
pKa5.028
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot4
???
nRing3
???
MaxRing13
???
nHet5
???
fChar0
???
nRig15
???
Flexibility0.267
???
Stereo Centers1
???
TPSA28.4
???
logS-4.771
???
logP4.242
???
Medicinal Chemistry
QED0.676
???
SAscore2.754
???
SCscore3.144
???
Fsp30.294
???
NPscore-0.865
???
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 Permeability1.253
???
MDCK Permeability1.4e-05
???
Pgp-inhibitor+++
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB81.371%
???
VD3.398
???
BBB Penetration--
???
Fu11.796%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL1.073
???
T1/20.285
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors2.261
???
IGC502.318
???
LC50FM6.794
???
LC50DM7.643
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule2 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???