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CC(=O)N(CCCCNCCCn1c(=O)[nH]c2ccccc2c1=O)CCCn1c(=O)[nH]c2ccccc2c1=O
CC(=O)N(CCCCNCCCn1c(=O)[nH]c2ccccc2c1=O)CCCn1c(=O)[nH]c2ccccc2c1=O
Optimized 10
CC(=O)N(CCCCNCCCN1Cc2ccccc2NC1=O)CCCn1c(=O)[nH]c2ccccc21
C27H36N6O3
MolWeight492.28
TPSA102.47
logP3.06
QED0.32
SAscore2.77
Similarity0.63
CC(=O)N(CCCCNCCCn1c(=O)ccccc1=O)CCc1[nH]c2ccccc2c1C
C26H34N4O3
MolWeight450.26
TPSA87.2
logP2.92
QED0.42
SAscore2.7
Similarity0.59
CC(=O)N(CCCCNCCCNC(=O)Nc1ccccc1)CCCn1c(=O)cc[nH]c1=O
C23H34N6O4
MolWeight458.26
TPSA128.33
logP0.77
QED0.32
SAscore2.61
Similarity0.49
CC(=O)N(CCCCNCCCNC(=O)c1ccccc1)CC1c2[nH]c3ccccc3c21
C26H32N4O2
MolWeight432.25
TPSA77.23
logP3.05
QED0.38
SAscore3.02
Similarity0.46
CC(=O)N(CCCCNCCCn1ccccc1=O)C[C@@H]1C(=O)c2ccccc21
C23H29N3O3
MolWeight395.22
TPSA71.41
logP1.85
QED0.59
SAscore3.08
Similarity0.45
CC(=O)N(CCCCNCCCN1C(=O)NC=CC=C1F)CCC[C@H]1C(=O)c2ccccc21
C25H33FN4O3
MolWeight456.25
TPSA81.75
logP3.23
QED0.35
SAscore3.68
Similarity0.44
CC(=O)N(CCCCNCCCn1c(=O)ccccc1=O)C1N=Cc2ccccc21
C23H28N4O3
MolWeight408.22
TPSA83.77
logP1.85
QED0.61
SAscore3.35
Similarity0.44
CC(=O)N(CCCCNCCc1cc(=O)[nH]c(=O)[nH]1)CCCN1C(=O)C=CC1=O
C19H27N5O5
MolWeight405.2
TPSA135.44
logP-0.26
QED0.31
SAscore2.94
Similarity0.42
CC(=O)N(CCCCNCCCNC(=O)c1ccccc1C)CC1NC(=O)c2ccccc21
C26H34N4O3
MolWeight450.26
TPSA90.54
logP2.14
QED0.43
SAscore3.02
Similarity0.41
CC(=O)N(CCCCNCCCN1C(=O)NC=CC=C1C)Cc1ccccc1
C22H32N4O2
MolWeight384.25
TPSA64.68
logP2.99
QED0.58
SAscore2.78
Similarity0.4
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)534.62
???
Molecular Refractivity (MR)151.249
???
Volume484
???
Density1.105
???
pKa6.085
???
Check Acidbase
???
nHA8
???
nHD3
???
nRot13
???
nRing4
???
MaxRing10
???
nHet11
???
fChar0
???
nRig27
???
Flexibility0.481
???
Stereo Centers0
???
TPSA142.06
???
logS-3.125
???
logP1.392
???
Medicinal Chemistry
QED0.221
???
SAscore2.689
???
SCscore4.541
???
Fsp30.393
???
NPscore-0.724
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.023
???
MDCK Permeability-5.0e-05
???
Pgp-inhibitor++
???
Pgp-substrate+++
???
HIA-
???
F20%---
???
F30%---
???
Distribution
PPB78.095%
???
VD0.79
???
BBB Penetration---
???
Fu32.022%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL1.172
???
T1/20.222
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.113
???
IGC502.085
???
LC50FM5.29
???
LC50DM5.275
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???