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CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
Optimized 10
CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)ncn1
C20H22ClN5O2
MolWeight399.15
TPSA102.93
logP3.18
QED0.49
SAscore3.09
Similarity0.76
CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)[nH]1
C20H22Cl2N4O2
MolWeight420.11
TPSA92.94
logP3.74
QED0.39
SAscore3.46
Similarity0.75
CC(C)Nc1cc(-c2csc(C(=O)N[C@H](CO)c3cccc(O)c3)c2)c(Cl)cn1
C21H22ClN3O3S
MolWeight431.11
TPSA94.48
logP4.27
QED0.44
SAscore3.14
Similarity0.67
CC(C)Nc1cc(-c2c[nH]c(C(=O)N[S@](=O)c3cccc(CO)c3)c2)c(Cl)cn1
C20H21ClN4O3S
MolWeight432.1
TPSA107.11
logP3.5
QED0.46
SAscore3.56
Similarity0.65
CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(-c4cccc(Cl)c4)ccc3Cl)c2)c(CN)cn1
C28H29Cl2N5O2
MolWeight537.17
TPSA116.06
logP4.65
QED0.18
SAscore3.39
Similarity0.65
CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)n2)c(Cl)cn1
C20H22ClN5O2
MolWeight399.15
TPSA102.93
logP3.04
QED0.49
SAscore3.31
Similarity0.62
CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)C3CC3)c2)c(Cl)cn1
C18H23ClN4O2
MolWeight362.15
TPSA90.04
logP3.03
QED0.61
SAscore3.32
Similarity0.61
CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(C(=O)Nc4ccccn4)ccn3)c2)c(Cl)cn1
C26H26ClN7O3
MolWeight519.18
TPSA144.92
logP3.69
QED0.22
SAscore3.41
Similarity0.6
CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3ccncc3)c2)c(Cl)[nH]1
C19H22ClN5O2
MolWeight387.15
TPSA105.83
logP2.17
QED0.43
SAscore3.56
Similarity0.57
CC(C)Nc1cc(-c2c[nH]c(C(=O)NC3=CC=CC3)c2)c(Cl)cn1
C18H19ClN4O
MolWeight342.12
TPSA69.81
logP3.83
QED0.76
SAscore3.1
Similarity0.57
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)433.34
???
Molecular Refractivity (MR)116.537
???
Volume373
???
Density1.162
???
pKa6.195
???
Check Acidbase
???
nHA4
???
nHD4
???
nRot7
???
nRing3
???
MaxRing6
???
nHet8
???
fChar0
???
nRig18
???
Flexibility0.389
???
Stereo Centers1
???
TPSA90.04
???
logS-5.732
???
logP4.667
???
Medicinal Chemistry
QED0.436
???
SAscore3.124
???
SCscore4.954
???
Fsp30.238
???
NPscore-1.084
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.613
???
MDCK Permeability1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.495%
???
VD0.955
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate-
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate++
???
Excretion
CL1.168
???
T1/20.974
???
Toxicity
hERG Blockers-
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.259
???
IGC502.256
???
LC50FM6.368
???
LC50DM8.015
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???