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Clc1cncc(N2CCNCC2)n1
Clc1cncc(N2CCNCC2)n1
Optimized 10
Clc1cncc(N2CCCN(C3CC3)CCNCC2)n1
C14H22ClN5
MolWeight295.16
TPSA44.29
logP1.17
QED0.89
SAscore2.94
Similarity0.63
Clc1cncc(N2CCNCC2)c1Cl
C9H11Cl2N3
MolWeight231.03
TPSA28.16
logP1.84
QED0.8
SAscore2.38
Similarity0.56
Clc1cncc(N2CCNC3(C=CC3)C2)n1
C11H13ClN4
MolWeight236.08
TPSA41.05
logP1.72
QED0.75
SAscore4.33
Similarity0.56
Clc1cncc(N2CC=CCC2)n1
C9H10ClN3
MolWeight195.06
TPSA29.02
logP2.1
QED0.64
SAscore2.94
Similarity0.52
O=CCCN1CCCN(c2cncc(Cl)n2)C1
C11H15ClN4O
MolWeight254.09
TPSA49.33
logP1.31
QED0.76
SAscore2.92
Similarity0.47
Clc1cncc(N2CCNCCCC3c4ccncc4N=CN3CC2)n1
C18H22ClN7
MolWeight371.16
TPSA69.54
logP1.69
QED0.83
SAscore4.08
Similarity0.46
ClC=CN=CC(=Nc1cncc(Cl)n1)N1CCNCC1
C12H14Cl2N6
MolWeight312.07
TPSA65.77
logP2.03
QED0.68
SAscore4.04
Similarity0.45
O=S(=O)(c1cncc(Cl)n1)N1CCNCCn2ccnc21
C11H13ClN6O2S
MolWeight328.05
TPSA93.01
logP0.12
QED0.84
SAscore3.32
Similarity0.44
Clc1nc(N2CCNCC2)ccc1-c1cc2cncc(Cl)n2n1
C15H14Cl2N6
MolWeight348.07
TPSA58.35
logP2.27
QED0.72
SAscore3.12
Similarity0.44
Clc1cncc(N2CCCN(c3cnccn3)CC2)n1
C13H15ClN6
MolWeight290.1
TPSA58.04
logP2.09
QED0.84
SAscore2.44
Similarity0.43
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)198.66
???
Molecular Refractivity (MR)52.125
???
Volume171
???
Density1.162
???
pKa7.583
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot1
???
nRing2
???
MaxRing6
???
nHet5
???
fChar0
???
nRig12
???
Flexibility0.083
???
Stereo Centers0
???
TPSA41.05
???
logS-0.388
???
logP0.54
???
Medicinal Chemistry
QED0.715
???
SAscore2.489
???
SCscore2.855
???
Fsp30.5
???
NPscore-1.696
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.924
???
MDCK Permeability-1.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB41.101%
???
VD2.217
???
BBB Penetration++
???
Fu77.639%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.105
???
T1/20.017
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion-
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors0.282
???
IGC50-0.228
???
LC50FM2.308
???
LC50DM9.275
???
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 Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???