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N#CC1(C(=O)NCCC2CCN(Cc3ccccc3)CC2)CC2(Br)c3ccccc3C1c1ccccc12
N#CC1(C(=O)NCCC2CCN(Cc3ccccc3)CC2)CC2(Br)c3ccccc3C1c1ccccc12
Optimized 10
O=C1C(c2ccccc2)c2ccccc2CCC1(O)CCC1CCN(Cc2ccccc2)CC1
C31H35NO2
MolWeight453.63
TPSA40.54
logP5.76
QED0.48
SAscore3.23
Similarity0.53
CC12CC(C(=O)NCCC3CCN(Cc4ccccc4)CC3)(C1)C2CC(O)c1ccccc1-c1ccco1
C33H40N2O3
MolWeight512.69
TPSA65.71
logP6.21
QED0.34
SAscore4.33
Similarity0.52
CC1(C)C(C#N)(C(=O)NCCC2CCN(CC(O)c3ccccc3)CC2)CC1(c1ccccc1)c1ccccc1
C35H41N3O2
MolWeight535.73
TPSA76.36
logP5.86
QED0.36
SAscore3.67
Similarity0.51
CC(=O)N1CCC(O)(C(=O)CCC2CCN(Cc3ccccc3)CC2)C12c1ccccc1C2Br
C28H33BrN2O3
MolWeight525.49
TPSA60.85
logP4.58
QED0.56
SAscore4.36
Similarity0.47
N#CC1(C(=O)NCCc2ccc(Br)c(F)c2)CC(Br)(c2ccccc2)c2ccccc21
C25H19Br2FN2O
MolWeight542.25
TPSA52.89
logP5.75
QED0.42
SAscore3.71
Similarity0.43
CC(C)[C@]1(S(=O)(=O)NCC2CCN(c3ccccc3)C2)c2ccccc2C1c1ccccc1Br
C28H31BrN2O2S
MolWeight539.54
TPSA49.41
logP5.89
QED0.41
SAscore3.74
Similarity0.42
CC12Cc3cc1c(cc3Br)C(C(=O)NCC1CCN(Cc3ccccc3)CC1)CN2CC#N
C27H31BrN4O
MolWeight507.48
TPSA59.37
logP4.17
QED0.6
SAscore4.52
Similarity0.42
CC(C)C1(O)CC(CC(=O)NCCN2Cc3ccccc3C2)(c2ccccc2)C(C#N)c2ccccc21
C32H35N3O2
MolWeight493.65
TPSA76.36
logP5.0
QED0.49
SAscore3.97
Similarity0.42
N#CC1(C(=O)NCCCc2ccccc2)CCN2Cc3ccccc3[C@]2(OCc2ccco2)C1
C28H29N3O3
MolWeight455.56
TPSA78.5
logP4.52
QED0.51
SAscore3.83
Similarity0.41
O=C(NCC1CC(Br)c2ccccc21)C12CCN(CCc3ccccc3)CC1C2
C25H29BrN2O
MolWeight453.42
TPSA32.34
logP4.68
QED0.65
SAscore3.87
Similarity0.39
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)554.53
???
Molecular Refractivity (MR)149.167
???
Volume467
???
Density1.187
???
pKa5.904
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot6
???
nRing7
???
MaxRing6
???
nHet5
???
fChar0
???
nRig33
???
Flexibility0.182
???
Stereo Centers1
???
TPSA56.13
???
logS-5.194
???
logP6.103
???
Medicinal Chemistry
QED0.375
???
SAscore4.122
???
SCscore3.898
???
Fsp30.375
???
NPscore-0.476
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.773
???
MDCK Permeability-4.4e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%--
???
F30%--
???
Distribution
PPB100.000%
???
VD1.866
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+
???
CYP3A4 substrate+++
???
Excretion
CL2.327
???
T1/20.503
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI+
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.921
???
IGC501.998
???
LC50FM6.319
???
LC50DM6.995
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???