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CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
Optimized 10
CC(C(=O)O)c1ccc(N2CC=CC2)c(C(=O)O)c1
C14H15NO4
MolWeight261.1
TPSA77.84
logP2.18
QED0.81
SAscore2.97
Similarity0.71
CC(C(=O)O)c1ccc(N2CC=C(N3CC=CC3)CC2=O)c(Cl)c1
C18H19ClN2O3
MolWeight346.11
TPSA60.85
logP2.34
QED0.85
SAscore3.63
Similarity0.65
CC(C(=O)O)c1ccc(N2CC=CC2)c(-c2ccc(Cl)cc2)c1
C19H18ClNO2
MolWeight327.1
TPSA40.54
logP4.34
QED0.84
SAscore2.86
Similarity0.62
CC(C(=O)O)c1ccc(N2CC=CC2)c(N2CCS(=O)(=O)CC2=O)c1
C17H20N2O5S
MolWeight364.11
TPSA94.99
logP0.54
QED0.8
SAscore3.58
Similarity0.55
CC(C(=O)O)c1ccc(N2CC=CC2)c(N2CC(O)C2)c1Cl
C16H19ClN2O3
MolWeight322.11
TPSA64.01
logP1.82
QED0.83
SAscore3.53
Similarity0.53
Cc1cc(C(C)C(=O)O)ccc1N1C=C(Cl)C=CC1
C15H16ClNO2
MolWeight277.09
TPSA40.54
logP3.97
QED0.92
SAscore3.28
Similarity0.52
CC(C(=O)O)c1ccc(NCC(=O)O)cc1OC(O)c1ccc(N2CC=CC2)c(Cl)c1
C22H23ClN2O6
MolWeight446.12
TPSA119.33
logP2.52
QED0.34
SAscore3.68
Similarity0.51
CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1C1=CCN(C)CC1
C19H23ClN2O2
MolWeight346.14
TPSA43.78
logP3.54
QED0.85
SAscore3.57
Similarity0.5
CC(C(=O)O)c1ccc(N2CCSc3ccccc32)c(Cl)c1
C17H16ClNO2S
MolWeight333.06
TPSA40.54
logP4.87
QED0.88
SAscore2.78
Similarity0.49
CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1CN1CC=C(C(=O)O)C1
C19H21ClN2O4
MolWeight376.12
TPSA81.08
logP2.24
QED0.74
SAscore3.67
Similarity0.47
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)251.71
???
Molecular Refractivity (MR)68.856
???
Volume222
???
Density1.134
???
pKa7.162
???
Check Acidacid
???
nHA2
???
nHD1
???
nRot3
???
nRing2
???
MaxRing6
???
nHet4
???
fChar0
???
nRig12
???
Flexibility0.25
???
Stereo Centers1
???
TPSA40.54
???
logS-3.631
???
logP2.904
???
Medicinal Chemistry
QED0.84
???
SAscore2.955
???
SCscore3.166
???
Fsp30.308
???
NPscore-0.533
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.444
???
MDCK Permeability1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB86.496%
???
VD0.608
???
BBB Penetration++
???
Fu31.261%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate-
???
Excretion
CL1.443
???
T1/20.89
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.159
???
IGC500.634
???
LC50FM4.466
???
LC50DM10.503
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???