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O=C([O-])C1CCN(c2nc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1
O=C([O-])C1CCN(c2nc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1
Optimized 10
COC(=O)N1CCC(c2nc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccn23)CC1
C22H23ClN4O4
MolWeight442.9
TPSA77.33
logP4.27
QED0.65
SAscore2.79
Similarity0.53
O=C([O-])c1ccccc1-n1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)cnc21
C21H14ClN4O4-
MolWeight421.82
TPSA101.33
logP2.78
QED0.53
SAscore2.79
Similarity0.49
O=C([O-])C(C1CCCC1)n1c(NCc2ccc3c(c2)OCO3)cc(Cl)cc1=O
C20H20ClN2O5-
MolWeight403.84
TPSA92.62
logP2.32
QED0.8
SAscore3.47
Similarity0.47
C=CCC1CCN(c2nc(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)C1
C24H24N4O3
MolWeight416.48
TPSA76.58
logP3.94
QED0.61
SAscore3.05
Similarity0.45
Cn1cccc(C(=O)Nc2nc(N3CCC(C(=O)O)C3)nc3ccc(Cl)cc23)c1=O
C20H18ClN5O4
MolWeight427.85
TPSA117.42
logP2.15
QED0.66
SAscore2.91
Similarity0.43
O=C(O)c1ccc(CNc2nnc(N3CCC(C(=O)[O-])CC3)c3ccccc23)cc1
C22H21N4O4-
MolWeight405.43
TPSA118.48
logP1.91
QED0.64
SAscore2.55
Similarity0.42
Cc1nccn1Cc1nnc2cc(NCc3ccc4c(c3)OCO4)ccc2n1
C20H18N6O2
MolWeight374.4
TPSA86.98
logP2.92
QED0.57
SAscore2.63
Similarity0.4
O=C([O-])C1CCN(c2nc3cc(Cl)c2OCc2cc(ccc2Cl)CN3)CC1
C19H18Cl2N3O3-
MolWeight407.28
TPSA77.52
logP2.86
QED0.82
SAscore4.99
Similarity0.38
O=C([O-])C1CN(c2ncc(-c3ccccc3)c(-c3ccc4c(c3)OCO4)n2)CCS1
C22H18N3O4S-
MolWeight420.47
TPSA87.61
logP2.21
QED0.64
SAscore3.31
Similarity0.38
N=C1C=CC(Cl)=CC1=C(N=CN1CCC(C(=O)O)C1)NCc1ccc2c(c1)OCCO2
C22H23ClN4O4
MolWeight442.9
TPSA107.24
logP2.91
QED0.46
SAscore3.86
Similarity0.36
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)439.88
???
Molecular Refractivity (MR)114.384
???
Volume369
???
Density1.192
???
pKa3.812
???
Check Acidacid
???
nHA8
???
nHD1
???
nRot5
???
nRing5
???
MaxRing10
???
nHet9
???
fChar-1
???
nRig28
???
Flexibility0.179
???
Stereo Centers0
???
TPSA99.64
???
logS-5.465
???
logP2.59
???
Medicinal Chemistry
QED0.647
???
SAscore2.685
???
SCscore4.136
???
Fsp30.318
???
NPscore-1.265
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.867
???
MDCK Permeability-6.9e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD1.796
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate---
???
CYP2C9 inhibitor++
???
CYP2C9 substrate--
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+
???
Excretion
CL0.817
???
T1/20.133
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.063
???
IGC502.048
???
LC50FM5.734
???
LC50DM6.817
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???