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O=C(Nc1ccc(Cl)nc1)c1ccc(F)cc1
O=C(Nc1ccc(Cl)nc1)c1ccc(F)cc1
Optimized 10
O=C(Nc1ccc(Cl)nc1)C1(c2ccc(F)cc2)CC1
C15H12ClFN2O
MolWeight290.73
TPSA41.99
logP3.54
QED0.88
SAscore2.11
Similarity0.65
C[C@H](NC(=O)c1ccc(Cl)nc1)c1ccc(F)cc1
C14H12ClFN2O
MolWeight278.71
TPSA41.99
logP3.37
QED0.88
SAscore2.22
Similarity0.63
O=C(Nc1ccc(Cl)nc1)c1ccc(C(F)(F)F)nc1
C12H7ClF3N3O
MolWeight301.65
TPSA54.88
logP3.4
QED0.86
SAscore2.11
Similarity0.58
Cc1cccc(C(=O)Nc2ccc(Cl)nc2)cn(C)s1
C14H14ClN3OS
MolWeight307.81
TPSA46.92
logP3.82
QED0.86
SAscore2.7
Similarity0.55
O=C(Nc1ccc(Cl)nc1)C(F)(F)c1ccc(Cl)cc1
C13H8Cl2F2N2O
MolWeight317.12
TPSA41.99
logP4.12
QED0.86
SAscore2.25
Similarity0.54
CN(C)c1ccccc1NC(=O)Nc1ccc(Cl)nc1
C14H15ClN4O
MolWeight290.75
TPSA57.26
logP3.44
QED0.85
SAscore2.01
Similarity0.46
O=C(O)Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1
C14H11ClN2O3
MolWeight290.71
TPSA78.43
logP3.68
QED0.81
SAscore1.51
Similarity0.46
O=C(NCc1ccc(CO)nc1)c1ccc(Cl)cc1
C14H13ClN2O2
MolWeight276.72
TPSA62.22
logP2.16
QED0.9
SAscore1.79
Similarity0.44
N#C[C@@](N)(C(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1
C15H11ClFN3O
MolWeight303.72
TPSA78.91
logP2.79
QED0.92
SAscore2.74
Similarity0.43
COc1ncccc1C(F)(F)C(=O)Nc1ccc(Cl)nc1
C13H10ClF2N3O2
MolWeight313.69
TPSA64.11
logP2.87
QED0.88
SAscore2.61
Similarity0.43
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)250.66
???
Molecular Refractivity (MR)63.6
???
Volume202
???
Density1.241
???
pKa4.626
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot2
???
nRing2
???
MaxRing6
???
nHet5
???
fChar0
???
nRig13
???
Flexibility0.154
???
Stereo Centers0
???
TPSA41.99
???
logS-3.56
???
logP3.126
???
Medicinal Chemistry
QED0.832
???
SAscore1.623
???
SCscore2.38
???
Fsp30.0
???
NPscore-2.319
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.265
???
MDCK Permeability1.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB88.242%
???
VD1.004
???
BBB Penetration+++
???
Fu19.619%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.209
???
T1/20.979
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.882
???
IGC501.439
???
LC50FM4.624
???
LC50DM8.734
???
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 Rule1 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???