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CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
Optimized 10
CC(C)(C)C(=O)C(Oc1ccc(Cl)c(Cl)c1)n1ccnc1
C15H16Cl2N2O2
MolWeight326.06
TPSA44.12
logP4.12
QED0.84
SAscore3.07
Similarity0.7
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)N1C=C1
C14H16ClNO2
MolWeight265.09
TPSA29.31
logP3.04
QED0.84
SAscore3.09
Similarity0.69
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)S(=O)(=O)n1ccnc1
C15H17ClN2O4S
MolWeight356.06
TPSA78.26
logP2.7
QED0.82
SAscore3.33
Similarity0.67
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1Cn1ccnc1
C19H21ClN4O2
MolWeight372.14
TPSA61.94
logP3.68
QED0.66
SAscore3.22
Similarity0.64
CC(C)(C)C(=O)C(=O)C(Oc1ccc(Cl)cc1)n1ccncc1=O
C17H17ClN2O4
MolWeight348.09
TPSA78.26
logP2.71
QED0.78
SAscore3.24
Similarity0.6
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cc(-c2cccnc2)s1
C19H19ClN2O2S
MolWeight374.09
TPSA44.12
logP4.96
QED0.6
SAscore3.22
Similarity0.59
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1
C21H21ClN2O2
MolWeight368.13
TPSA44.12
logP5.25
QED0.61
SAscore2.88
Similarity0.58
CC(C)(C)C(=O)c1cn(C(Oc2ccc(Cl)cc2)C(=O)C(C)(C)C)c(-n2ccnc2)n1
C23H27ClN4O3
MolWeight442.18
TPSA79.01
logP4.81
QED0.49
SAscore3.6
Similarity0.56
CC(C)(C)C(=O)C(NC(=O)C(c1cccnc1)n1ccnc1)Oc1ccc(Cl)cc1
C22H23ClN4O3
MolWeight426.15
TPSA86.11
logP3.36
QED0.58
SAscore3.54
Similarity0.56
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cc(S(C)(=O)=O)nn1
C15H18ClN3O4S
MolWeight371.07
TPSA91.15
logP2.8
QED0.8
SAscore3.29
Similarity0.55
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)292.77
???
Molecular Refractivity (MR)77.806
???
Volume262
???
Density1.117
???
pKa5.041
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot4
???
nRing2
???
MaxRing6
???
nHet5
???
fChar0
???
nRig12
???
Flexibility0.333
???
Stereo Centers1
???
TPSA44.12
???
logS-3.554
???
logP3.729
???
Medicinal Chemistry
QED0.862
???
SAscore2.936
???
SCscore2.552
???
Fsp30.333
???
NPscore-0.898
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.517
???
MDCK Permeability2.6e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB86.613%
???
VD2.291
???
BBB Penetration++
???
Fu19.832%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate--
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate++
???
Excretion
CL1.506
???
T1/20.224
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.131
???
IGC501.38
???
LC50FM5.17
???
LC50DM10.241
???
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 Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule5 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???