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c1ccc(-c2cccc(-c3cccc(-c4ccccc4)c3-c3ccccc3)c2)cc1
c1ccc(-c2cccc(-c3cccc(-c4ccccc4)c3-c3ccccc3)c2)cc1
Optimized 10
N#Cc1c(-c2cccc(-c3ccccc3)c2)cccc1-c1ccccc1-c1ccccc1
C31H21N
MolWeight407.52
TPSA23.79
logP8.23
QED0.29
SAscore1.9
Similarity0.75
C1=C(c2cccc(-c3cccc(-c4ccccc4)c3-c3ccccc3)c2)CCN1
C28H23N
MolWeight373.5
TPSA12.03
logP7.02
QED0.41
SAscore2.3
Similarity0.7
Cc1ccccccccc1OCc1ccccc1-c1cccc(-c2ccccc2)c1
C30H26O
MolWeight402.54
TPSA9.23
logP8.03
QED0.33
SAscore2.18
Similarity0.64
c1ccc(-c2cccc(-c3ccccc3)c2-c2ccccc2-c2nn[nH]n2)cc1
C25H18N4
MolWeight374.45
TPSA54.46
logP5.87
QED0.43
SAscore2.05
Similarity0.58
CC=CN=CCc1ccccc1-c1cccc(-c2ccccc2)c1-c1ccccc1
C29H25N
MolWeight387.53
TPSA12.36
logP7.83
QED0.3
SAscore2.55
Similarity0.57
CN(Cc1ccccc1)S(=O)(=O)c1cccc(-c2ccccc2)c1-c1ccccc1
C26H23NO2S
MolWeight413.54
TPSA37.38
logP5.84
QED0.4
SAscore1.95
Similarity0.57
c1ccc(-c2cccc(-c3ccc(-c4ccccc4)c(C4CCCCC4)c3)c2)cc1
C30H28
MolWeight388.55
TPSA0.0
logP8.73
QED0.33
SAscore1.92
Similarity0.54
COC(=O)c1cccc(-c2ccc(-c3ccccc3)c(-c3ccccc3)c2)c1
C26H20O2
MolWeight364.44
TPSA26.3
logP6.47
QED0.39
SAscore1.73
Similarity0.54
COc1ccc(-c2ccccc2)cc1Cc1c(OC)cccc1-c1ccccc1
C27H24O2
MolWeight380.49
TPSA18.46
logP6.63
QED0.37
SAscore1.92
Similarity0.51
Cc1cccc(-c2cccc(-c3ccc(-c4ccccc4)cc3CC(=O)O)c2)c1
C27H22O2
MolWeight378.47
TPSA37.3
logP6.62
QED0.42
SAscore1.93
Similarity0.5
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)382.51
???
Molecular Refractivity (MR)128.186
???
Volume364
???
Density1.051
???
pKa4.908
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot4
???
nRing5
???
MaxRing6
???
nHet0
???
fChar0
???
nRig30
???
Flexibility0.133
???
Stereo Centers0
???
TPSA0.0
???
logS-8.088
???
logP8.355
???
Medicinal Chemistry
QED0.293
???
SAscore1.51
???
SCscore3.817
???
Fsp30.0
???
NPscore-0.085
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.376
???
MDCK Permeability3.6e-05
???
Pgp-inhibitor+++
???
Pgp-substrate--
???
HIA++
???
F20%+++
???
F30%+++
???
Distribution
PPB88.491%
???
VD15.864
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.19
???
T1/20.651
???
Toxicity
hERG Blockers+++
???
H-HT--
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization+
???
Carcinogencity---
???
Eye Corrosion--
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.833
???
IGC502.303
???
LC50FM6.144
???
LC50DM6.978
???
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---
???