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N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
Optimized 10
N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OOC1(O)CC1
C16H22Cl2N2O4
MolWeight376.1
TPSA85.02
logP1.21
QED0.28
SAscore3.53
Similarity0.69
N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C1CC1
C15H22Cl2N2
MolWeight300.12
TPSA29.26
logP2.92
QED0.75
SAscore2.91
Similarity0.67
N[C@@H](Cc1ccc(C(CCCl)CCCl)cc1)C(=O)O
C14H19Cl2NO2
MolWeight303.08
TPSA63.32
logP2.11
QED0.73
SAscore2.9
Similarity0.6
N[C@@H](Cc1ccc(N(CCCl)c2cccs2)cc1)C(=O)O
C15H17ClN2O2S
MolWeight324.07
TPSA66.56
logP1.92
QED0.77
SAscore3.07
Similarity0.56
CC(Cc1ccccc1)NOC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1
C22H29Cl2N3O2
MolWeight437.16
TPSA67.59
logP3.05
QED0.39
SAscore3.38
Similarity0.54
N[C@@H](Cc1ccc(N(CCCl)CCC(=O)O)cc1)c1ccccc1
C19H23ClN2O2
MolWeight346.14
TPSA66.56
logP2.1
QED0.68
SAscore2.58
Similarity0.54
N[C@H](CC(=O)O)Cc1ccc(N(CCCl)c2nccs2)cc1
C15H18ClN3O2S
MolWeight339.08
TPSA79.45
logP2.11
QED0.72
SAscore3.13
Similarity0.46
N[C@@H](Cc1ccc(N(CCCl)C2CCOC2)cc1)C(=O)OCl
C15H20Cl2N2O3
MolWeight346.09
TPSA64.79
logP2.03
QED0.77
SAscore3.55
Similarity0.46
Cc1cc(N(CCCl)CCCl)ccc1C1=CC=CC([C@H](N)C(=O)O)C1
C19H24Cl2N2O2
MolWeight382.12
TPSA66.56
logP3.21
QED0.67
SAscore3.92
Similarity0.46
N[C@@H](Cc1ccc(N(C(=O)O)C2CC2)cc1)CC(Cl)Cl
C14H18Cl2N2O2
MolWeight316.07
TPSA66.56
logP3.03
QED0.79
SAscore3.11
Similarity0.41
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)305.2
???
Molecular Refractivity (MR)79.41
???
Volume266
???
Density1.147
???
pKa8.527
???
Check Acidacid
???
nHA3
???
nHD2
???
nRot8
???
nRing1
???
MaxRing6
???
nHet6
???
fChar0
???
nRig7
???
Flexibility1.143
???
Stereo Centers1
???
TPSA66.56
???
logS-2.176
???
logP1.925
???
Medicinal Chemistry
QED0.72
???
SAscore2.741
???
SCscore3.065
???
Fsp30.462
???
NPscore-0.074
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.92
???
MDCK Permeability1.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB60.667%
???
VD0.456
???
BBB Penetration--
???
Fu60.522%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL0.609
???
T1/20.092
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.521
???
IGC500.447
???
LC50FM4.46
???
LC50DM8.955
???
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 Rule8 alert(s)
???
NonGenotoxic Carcinogenicity Rule2 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???