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CC1CCC(c2cccc3c2ccc2ccccc23)C1
CC1CCC(c2cccc3c2ccc2ccccc23)C1
Optimized 10
C[C@@H]1CCC(O)=N[C@@H]1c1cccc2c1ccc1ccccc12
C20H19NO
MolWeight289.38
TPSA32.59
logP5.42
QED0.6
SAscore3.32
Similarity0.64
CC1CCC(c2ccccc2-n2c(=O)ccc3ccccc32)C1
C21H21NO
MolWeight303.41
TPSA22.0
logP4.89
QED0.66
SAscore2.86
Similarity0.59
CCCC1CC(c2cccc3c2ccc2ccccc23)NC1=O
C21H21NO
MolWeight303.41
TPSA29.1
logP4.97
QED0.68
SAscore3.06
Similarity0.57
CCC1CCC(Cc2cccc3c2ccc2ccccc23)CC1
C23H26
MolWeight302.46
TPSA0.0
logP6.75
QED0.47
SAscore2.0
Similarity0.57
CC1CCC(c2cccc3c2C=Cc2ccccc2C3)C1
C21H22
MolWeight274.41
TPSA0.0
logP5.67
QED0.54
SAscore3.23
Similarity0.55
CC1CCC(c2cccc3c2cc2n3-c3ccccc3C2)C1
C21H21N
MolWeight287.41
TPSA4.93
logP5.44
QED0.44
SAscore3.25
Similarity0.55
CC1CC[C@H](C)N1c1cccc2c(=O)c3ccccc3ccc12
C21H21NO
MolWeight303.41
TPSA20.31
logP4.73
QED0.65
SAscore2.92
Similarity0.54
CC1(C)CC[C@@H](NC(=O)c2cccc3c2ccc2ccccc23)C1
C22H23NO
MolWeight317.43
TPSA29.1
logP5.3
QED0.64
SAscore2.5
Similarity0.52
CC(C)CN1CCC(c2cccc3ccccc23)C[C@@H]1C
C20H27N
MolWeight281.44
TPSA3.24
logP5.06
QED0.76
SAscore2.85
Similarity0.49
CC1CCC(c2ccccc2Oc2ccccc2CC#N)C1
C20H21NO
MolWeight291.39
TPSA33.02
logP5.45
QED0.75
SAscore2.93
Similarity0.48
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)260.38
???
Molecular Refractivity (MR)87.21
???
Volume255
???
Density1.021
???
pKa7.336
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing4
???
MaxRing14
???
nHet0
???
fChar0
???
nRig21
???
Flexibility0.048
???
Stereo Centers2
???
TPSA0.0
???
logS-6.752
???
logP5.897
???
Medicinal Chemistry
QED0.478
???
SAscore2.611
???
SCscore3.421
???
Fsp30.3
???
NPscore0.314
???
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 Permeability1.877
???
MDCK Permeability1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB99.917%
???
VD21.3
???
BBB Penetration-
???
Fu1.589%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate-
???
Excretion
CL2.059
???
T1/20.108
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD+
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.827
???
IGC502.036
???
LC50FM6.319
???
LC50DM9.568
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???