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Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
Optimized 10
c1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
C20H25NO
MolWeight295.19
TPSA12.47
logP4.55
QED0.79
SAscore1.84
Similarity0.74
Clc1ccc(C(OCC2(OCCN3CCCCC3)CCCC2)c2ccccc2)cc1
C26H34ClNO2
MolWeight427.23
TPSA21.7
logP6.62
QED0.47
SAscore2.99
Similarity0.73
O=S(=O)(c1ccccc1)C(OCCN1CCCCC1)c1ccc(Cl)cc1
C20H24ClNO3S
MolWeight393.12
TPSA46.61
logP3.91
QED0.7
SAscore2.72
Similarity0.72
Clc1ccc(C(OCCN2CCN(C3CC3)CC2)c2ccccc2)cc1
C22H27ClN2O
MolWeight370.18
TPSA15.71
logP3.78
QED0.73
SAscore2.52
Similarity0.71
Clc1ccc(C(OCCN2CCCCC2)C(c2ccccc2)N2CCOCC2)cc1
C25H33ClN2O2
MolWeight428.22
TPSA24.94
logP4.84
QED0.59
SAscore3.05
Similarity0.67
Clc1ccc(C(OCCN2CCCCC2)c2ccccc2-c2nn[nH]n2)cc1
C21H24ClN5O
MolWeight397.17
TPSA66.93
logP3.72
QED0.65
SAscore2.87
Similarity0.66
Clc1ccc(C(OCCN2CCCCC2)c2ccc3c(c2)OCC3)cc1
C22H26ClNO2
MolWeight371.17
TPSA21.7
logP4.64
QED0.72
SAscore2.74
Similarity0.65
O=C1CN(Cc2ccccc2)CCN1C(OCCN1CCCCC1)c1ccc(Cl)cc1
C25H32ClN3O2
MolWeight441.22
TPSA36.02
logP4.27
QED0.62
SAscore2.91
Similarity0.61
O=c1ccn(CC(OCCN2CCCCC2)c2ccc(Cl)cc2)cc1
C20H25ClN2O2
MolWeight360.16
TPSA34.47
logP3.04
QED0.75
SAscore2.94
Similarity0.6
Oc1ccc(SC(OCCN2CCCCC2)c2ccc(Cl)cc2)cc1
C20H24ClNO2S
MolWeight377.12
TPSA32.7
logP5.11
QED0.52
SAscore2.81
Similarity0.6
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)329.87
???
Molecular Refractivity (MR)95.98
???
Volume310
???
Density1.064
???
pKa5.463
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot6
???
nRing3
???
MaxRing6
???
nHet3
???
fChar0
???
nRig18
???
Flexibility0.333
???
Stereo Centers1
???
TPSA12.47
???
logS-5.244
???
logP4.932
???
Medicinal Chemistry
QED0.745
???
SAscore2.334
???
SCscore3.426
???
Fsp30.4
???
NPscore-0.981
???
Lipinski RuleAccepted
???
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 Permeability1.468
???
MDCK Permeability1.6e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD12.314
???
BBB Penetration+++
???
Fu20.435%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.966
???
T1/20.185
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.834
???
IGC502.124
???
LC50FM5.676
???
LC50DM8.716
???
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 Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???