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Cc1cc(NC(=O)c2cc(NC(=S)NC(C)C)c(F)cc2Br)ccc1F
Cc1cc(NC(=O)c2cc(NC(=S)NC(C)C)c(F)cc2Br)ccc1F
Optimized 10
Cc1cc(NC(=O)c2cc(NC(=S)NC3CC3)c(F)cc2Br)ccc1F
C18H16BrF2N3OS
MolWeight440.31
TPSA53.16
logP4.74
QED0.6
SAscore2.26
Similarity0.74
CC(C)NC(=S)Nc1cc(C(=O)NC(C)(C)C2CC2)c(Br)cc1F
C17H23BrFN3OS
MolWeight416.36
TPSA53.16
logP4.2
QED0.63
SAscore2.69
Similarity0.53
CC1=C(NC(=O)c2cc(NC(=S)NC(C)C)c(C)cc2Br)C=NC=CN1C
C19H24BrN5OS
MolWeight450.41
TPSA68.76
logP3.9
QED0.61
SAscore3.24
Similarity0.52
COC(=O)Nc1cc(Br)c(C(=O)NC(=O)c2ccc(F)c(C)c2)cc1F
C17H13BrF2N2O4
MolWeight427.2
TPSA84.5
logP3.78
QED0.73
SAscore2.26
Similarity0.51
Cc1cc(NC(=O)Nc2cc(F)c(F)cc2NC(=O)[C@H](C)O)ccc1Br
C17H16BrF2N3O3
MolWeight428.23
TPSA90.46
logP4.0
QED0.59
SAscore2.7
Similarity0.49
Cc1cc(NC(=O)NC(C)C)ccc1NC(=O)c1ccnc(Cl)c1Br
C17H18BrClN4O2
MolWeight425.71
TPSA83.12
logP4.59
QED0.63
SAscore2.28
Similarity0.47
CCC(C(=O)NCc1ccc(F)c(NC(=S)NC(C)C)c1)c1ccc(F)cc1
C21H25F2N3OS
MolWeight405.51
TPSA53.16
logP4.47
QED0.59
SAscore2.67
Similarity0.43
Cc1cc(NC(=O)c2cc(NC(=O)c3nc(F)cs3)nn2C)ccc1F
C16H13F2N5O2S
MolWeight377.38
TPSA88.91
logP2.97
QED0.73
SAscore2.74
Similarity0.42
Cc1cc(-c2cc(NC(=O)C(F)CO)c(F)cc2C(=O)NF)c(Br)cc1F
C17H13BrF4N2O3
MolWeight449.2
TPSA78.43
logP3.59
QED0.48
SAscore3.49
Similarity0.41
Cc1cc(NC(=O)Cc2ccc(NC(=O)CF)c(F)c2)ccc1Br
C17H15BrF2N2O2
MolWeight397.22
TPSA58.2
logP3.99
QED0.8
SAscore2.12
Similarity0.4
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)442.33
???
Molecular Refractivity (MR)107.683
???
Volume333
???
Density1.328
???
pKa5.871
???
Check Acidbase
???
nHA2
???
nHD3
???
nRot4
???
nRing2
???
MaxRing6
???
nHet8
???
fChar0
???
nRig14
???
Flexibility0.286
???
Stereo Centers0
???
TPSA53.16
???
logS-5.356
???
logP4.983
???
Medicinal Chemistry
QED0.585
???
SAscore2.265
???
SCscore3.043
???
Fsp30.222
???
NPscore-2.223
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.805
???
MDCK Permeability6.4e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB91.221%
???
VD1.141
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate-
???
CYP2C9 inhibitor++
???
CYP2C9 substrate--
???
CYP3A4 inhibitor-
???
CYP3A4 substrate--
???
Excretion
CL0.935
???
T1/20.907
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization---
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.639
???
IGC502.223
???
LC50FM6.338
???
LC50DM6.951
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule2 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???