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CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O2
CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O2
Optimized 10
CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)C(O)C(C)(C)O2
C20H19ClFNO4
MolWeight391.1
TPSA75.63
logP3.43
QED0.78
SAscore3.1
Similarity1.0
CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O[C@@H]2C
C22H23ClFNO4
MolWeight419.13
TPSA75.63
logP3.97
QED0.72
SAscore3.56
Similarity0.78
CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)N2C
C21H22ClFN2O3
MolWeight404.13
TPSA69.64
logP3.33
QED0.76
SAscore3.33
Similarity0.74
CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(O)(O)C(C)O2
C20H19ClFNO6
MolWeight423.09
TPSA116.09
logP1.8
QED0.44
SAscore3.64
Similarity0.74
CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)OCC(=O)N2
C22H22ClFN2O5
MolWeight448.12
TPSA104.73
logP2.83
QED0.62
SAscore3.84
Similarity0.73
CC(=O)c1ccc2c(c1)[C@H](NC(=O)C(=O)c1ccc(F)c(Cl)c1)[C@H](O)[C@](C)(O)O2
C20H17ClFNO6
MolWeight421.07
TPSA112.93
logP2.34
QED0.51
SAscore3.66
Similarity0.72
CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(=O)OC2(C)C
C21H19ClFNO5
MolWeight419.09
TPSA92.7
logP3.01
QED0.59
SAscore3.41
Similarity0.72
CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)[C@H](C)C2(C)C
C22H23ClFNO3
MolWeight403.14
TPSA66.4
logP3.87
QED0.74
SAscore3.53
Similarity0.7
CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)C(O)=C(C)C(C)(C)O2
C22H21ClFNO4
MolWeight417.11
TPSA75.63
logP4.55
QED0.68
SAscore3.18
Similarity0.7
CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(=O)N(C)O2
C19H16ClFN2O5
MolWeight406.07
TPSA95.94
logP2.17
QED0.76
SAscore3.48
Similarity0.69
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)391.83
???
Molecular Refractivity (MR)98.778
???
Volume331
???
Density1.184
???
pKa5.832
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot3
???
nRing3
???
MaxRing10
???
nHet7
???
fChar0
???
nRig19
???
Flexibility0.158
???
Stereo Centers2
???
TPSA75.63
???
logS-5.383
???
logP3.685
???
Medicinal Chemistry
QED0.782
???
SAscore3.097
???
SCscore3.467
???
Fsp30.3
???
NPscore-0.198
???
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 Permeability1.344
???
MDCK Permeability2.1e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB84.891%
???
VD2.569
???
BBB Penetration-
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL0.934
???
T1/20.756
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.691
???
IGC501.197
???
LC50FM6.106
???
LC50DM8.302
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???