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CNC1=C(N)CCN1
CNC1=C(N)CCN1
Optimized 10
CNC1=C(N)CCNC(C)=C1C1CC1O
C11H19N3O
MolWeight209.29
TPSA70.31
logP0.02
QED0.52
SAscore4.32
Similarity0.38
CNC1=C(F)CC(Cl)=C([N+](=O)[O-])CCN1
C8H11ClFN3O2
MolWeight235.65
TPSA67.2
logP1.46
QED0.56
SAscore3.97
Similarity0.35
CNC1=C(N)CCNC(=O)CCCN(C)CC1
C12H24N4O
MolWeight240.35
TPSA70.39
logP-0.0
QED0.6
SAscore3.49
Similarity0.33
COC1=C(N)CCNC(N)=CSC1=O
C8H13N3O2S
MolWeight215.28
TPSA90.37
logP-0.19
QED0.56
SAscore4.36
Similarity0.3
CNC1=C(O)CCNC(CCO)=C1
C9H16N2O2
MolWeight184.24
TPSA64.52
logP0.23
QED0.51
SAscore3.92
Similarity0.29
CNC1=C(N)CCN(C2CCNCC2)C1
C11H22N4
MolWeight210.32
TPSA53.32
logP-0.17
QED0.59
SAscore3.25
Similarity0.27
CNC1=C(C2=C(O)CCNC2)NCC(N)=C1C#N
C12H17N5O
MolWeight247.3
TPSA106.13
logP-0.44
QED0.45
SAscore4.02
Similarity0.26
CNC1=C(N)CC(F)(F)C2=C1C(CN)CCN2
C11H18F2N4
MolWeight244.29
TPSA76.1
logP0.24
QED0.56
SAscore4.5
Similarity0.26
NC1=C(N)c2ccccc2C(=O)NCC1
C11H13N3O
MolWeight203.25
TPSA81.14
logP0.41
QED0.57
SAscore2.69
Similarity0.25
CCOC1=C(N)CCNC1C(=O)N(C)C
C10H19N3O2
MolWeight213.28
TPSA67.59
logP-0.36
QED0.67
SAscore3.75
Similarity0.24
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)113.16
???
Molecular Refractivity (MR)32.893
???
Volume117
???
Density0.967
???
pKa10.315
???
Check Acidbase
???
nHA3
???
nHD3
???
nRot1
???
nRing1
???
MaxRing5
???
nHet3
???
fChar0
???
nRig5
???
Flexibility0.2
???
Stereo Centers0
???
TPSA50.08
???
logS-1.082
???
logP-0.673
???
Medicinal Chemistry
QED0.422
???
SAscore3.894
???
SCscore2.79
???
Fsp30.6
???
NPscore0.258
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.592
???
MDCK Permeability-4.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB0.000%
???
VD1.782
???
BBB Penetration-
???
Fu100.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.496
???
T1/20.0
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI---
???
AMES Toxicity+
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors-0.424
???
IGC50-1.348
???
LC50FM2.613
???
LC50DM9.088
???
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 Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???