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O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
Optimized 10
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1
C27H27F2N3O
MolWeight447.21
TPSA41.03
logP5.75
QED0.41
SAscore2.82
Similarity0.89
Cn1c(=O)n(C2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)c2ccccc21
C30H31F2N3O2
MolWeight503.24
TPSA47.24
logP5.5
QED0.35
SAscore2.47
Similarity0.77
O=c1[nH]c(=O)n(C2CCN(CCCC(c3ccc(F)cc3)c3ccc(B(O)O)cc3)CC2)c2ccccc12
C29H31BFN3O4
MolWeight515.24
TPSA98.56
logP3.62
QED0.31
SAscore3.17
Similarity0.73
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ncc[nH]2)CC1
C25H28FN5O
MolWeight433.23
TPSA69.71
logP4.54
QED0.45
SAscore3.07
Similarity0.72
C[C@@H](CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
C23H28FN3O
MolWeight381.22
TPSA41.03
logP4.52
QED0.67
SAscore2.69
Similarity0.71
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2nn[nH]n2)CC1
C23H26FN7O
MolWeight435.22
TPSA95.49
logP3.93
QED0.46
SAscore3.08
Similarity0.69
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccco2)C1
C25H26FN3O2
MolWeight419.2
TPSA54.17
logP5.03
QED0.46
SAscore3.2
Similarity0.67
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)n2cncn2)CC1
C24H27FN6O
MolWeight434.22
TPSA71.74
logP3.83
QED0.48
SAscore3.06
Similarity0.66
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)C2OCCO2)CC1
C25H30FN3O3
MolWeight439.23
TPSA59.49
logP4.41
QED0.6
SAscore3.19
Similarity0.64
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2nn[nH]n2)C1
C22H24FN7O
MolWeight421.2
TPSA95.49
logP3.58
QED0.48
SAscore3.38
Similarity0.61
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)461.56
???
Molecular Refractivity (MR)131.147
???
Volume417
???
Density1.107
???
pKa5.161
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot7
???
nRing5
???
MaxRing9
???
nHet6
???
fChar0
???
nRig29
???
Flexibility0.241
???
Stereo Centers0
???
TPSA41.03
???
logS-4.479
???
logP5.857
???
Medicinal Chemistry
QED0.375
???
SAscore2.367
???
SCscore4.408
???
Fsp30.321
???
NPscore-1.034
???
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 Permeability0.672
???
MDCK Permeability8.9e-06
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB94.804%
???
VD7.708
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL1.139
???
T1/20.954
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.902
???
IGC502.66
???
LC50FM6.364
???
LC50DM6.623
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???