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Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O
Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O
Optimized 10
Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)s2)ccc1C(=O)O
C27H32ClNO4S
MolWeight501.17
TPSA78.79
logP6.34
QED0.29
SAscore3.47
Similarity0.77
Cc1cc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccccc2-c2cn(C)nn2)ccc1C(=O)O
C26H34N4O4
MolWeight466.26
TPSA109.5
logP3.53
QED0.4
SAscore3.58
Similarity0.56
Cc1ccc(-c2ccccc2[C@@H](C)OCC(O)Cc2ccc(Cl)cc2)cc1C
C25H27ClO2
MolWeight394.17
TPSA29.46
logP6.54
QED0.51
SAscore2.85
Similarity0.53
Cc1cc([C@@H](C)OC[C@H](O)CNc2ccc(Cl)c(F)c2)ccc1C(=O)O
C19H21ClFNO4
MolWeight381.11
TPSA78.79
logP3.33
QED0.64
SAscore3.06
Similarity0.53
Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CN2CCCC2)ccc1C(=O)O
C23H29NO4
MolWeight383.21
TPSA70.0
logP3.72
QED0.72
SAscore3.0
Similarity0.52
Cc1cc(-c2ccccc2[C@@H](O)CNC(C)(C)Cc2ccccc2)ccc1O
C25H29NO2
MolWeight375.22
TPSA52.49
logP5.12
QED0.54
SAscore2.69
Similarity0.5
Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)C2CC(F)(F)C(C)(C)CN2)ccc1C(=O)O
C25H31F2NO4
MolWeight447.22
TPSA78.79
logP4.32
QED0.57
SAscore4.07
Similarity0.49
Cc1cc([C@@H](C)OC[C@H](O)CNc2ccccc2-c2cnn(C)c2)ccc1C(=O)O
C23H27N3O4
MolWeight409.2
TPSA96.61
logP3.22
QED0.5
SAscore3.23
Similarity0.49
Cc1cc([C@@H](C)OC[C@H](O)CNCc2ccccc2C(F)F)ccc1C(=O)O
C21H25F2NO4
MolWeight393.18
TPSA78.79
logP3.52
QED0.57
SAscore3.26
Similarity0.48
Cc1cc([C@@H](C)OC[C@H](O)CNC(C)(C)c2cc[nH]c2)ccc1C(=O)O
C20H28N2O4
MolWeight360.2
TPSA94.58
logP2.67
QED0.55
SAscore3.64
Similarity0.45
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)514.04
???
Molecular Refractivity (MR)141.144
???
Volume468
???
Density1.098
???
pKa5.838
???
Check Acidacid
???
nHA4
???
nHD3
???
nRot11
???
nRing3
???
MaxRing6
???
nHet7
???
fChar0
???
nRig19
???
Flexibility0.579
???
Stereo Centers2
???
TPSA78.79
???
logS-4.62
???
logP6.202
???
Medicinal Chemistry
QED0.284
???
SAscore3.367
???
SCscore4.263
???
Fsp30.345
???
NPscore-0.709
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.466
???
MDCK Permeability1.3e-06
???
Pgp-inhibitor--
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB98.169%
???
VD0.225
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.804
???
T1/20.994
???
Toxicity
hERG Blockers++
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.638
???
IGC502.211
???
LC50FM6.313
???
LC50DM6.8
???
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 Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule4 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+
???
HIV inhibitor---
???