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COC(=O)CCC1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21
COC(=O)CCC1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21
Optimized 10
COC(=O)CC1N=C(c2ccccn2)c2cc(Br)ccc2-n2c1cnc2C
C20H17BrN4O2
MolWeight425.29
TPSA69.37
logP3.79
QED0.6
SAscore3.35
Similarity0.73
CCOC(=O)C1CN=C(c2ccccn2)c2cc(Br)ccc2-n2c1nc(C)c2C
C22H21BrN4O2
MolWeight453.34
TPSA69.37
logP4.14
QED0.56
SAscore3.36
Similarity0.53
COC(=O)CCN1C(=O)C(C)(C)N=C(c2ccccn2)c2ccc(Br)cc21
C20H20BrN3O3
MolWeight430.3
TPSA71.86
logP3.37
QED0.7
SAscore2.7
Similarity0.52
CCOC(=O)CC1N=C(c2ccccn2)c2cc(Br)ccc2NC1(C)C
C20H22BrN3O2
MolWeight416.32
TPSA63.58
logP4.21
QED0.76
SAscore3.35
Similarity0.47
COC(=O)CC1NC(c2ccccn2)=C2C(=Nc3ccc(Br)cc32)C1=O
C19H14BrN3O3
MolWeight412.24
TPSA80.65
logP2.9
QED0.79
SAscore3.49
Similarity0.47
COC(=O)CCCOc1c(C)ccc(Br)c1-n1c(-c2ccccn2)cnc1C
C21H22BrN3O3
MolWeight444.33
TPSA66.24
logP4.65
QED0.39
SAscore2.74
Similarity0.46
CCOC(=O)CCC1N=C(c2ccccn2)c2ccccc2N2C(Br)=CCC12
C22H22BrN3O2
MolWeight440.34
TPSA54.79
logP4.46
QED0.51
SAscore3.78
Similarity0.44
COC(=O)CCC(C)n1c(C)cnc1-c1cc(Br)ccc1-c1ncco1
C19H20BrN3O3
MolWeight418.29
TPSA70.15
logP4.79
QED0.54
SAscore3.39
Similarity0.43
COC(=O)CCC1CNC(c2ccccn2)=Cc2nc(-c3c(C)ncn3C)c(C)cc21
C24H27N5O2
MolWeight417.51
TPSA81.93
logP3.63
QED0.64
SAscore3.83
Similarity0.41
COC(=O)C1N=C(c2cccc(Br)c2)n2c(C)ccc2C1c1ccccn1
C21H18BrN3O2
MolWeight424.3
TPSA56.48
logP3.94
QED0.6
SAscore3.66
Similarity0.4
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)439.31
???
Molecular Refractivity (MR)109.868
???
Volume344
???
Density1.277
???
pKa4.824
???
Check Acidbase
???
nHA6
???
nHD0
???
nRot4
???
nRing4
???
MaxRing14
???
nHet7
???
fChar0
???
nRig23
???
Flexibility0.174
???
Stereo Centers1
???
TPSA69.37
???
logS-5.626
???
logP4.184
???
Medicinal Chemistry
QED0.572
???
SAscore3.334
???
SCscore4.303
???
Fsp30.238
???
NPscore-0.588
???
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 Permeability0.928
???
MDCK Permeability2.1e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+
???
F30%+
???
Distribution
PPB79.373%
???
VD0.595
???
BBB Penetration+++
???
Fu12.066%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate+++
???
Excretion
CL0.888
???
T1/20.652
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.414
???
IGC502.219
???
LC50FM6.603
???
LC50DM7.846
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???