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O=C(Cc1ccc(N2CCCCC2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
O=C(Cc1ccc(N2CCCCC2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
Optimized 10
O=C(Cc1ccc(N2CCCCC2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc2c1=O
C24H27N5O4S
MolWeight481.18
TPSA115.47
logP2.68
QED0.58
SAscore2.72
Similarity0.91
O=C(Cc1ccc(N2CCCCC2)cc1)Nc1n[nH]c2ccc(N3CCCS(=O)(=O)C34CCC4)cc12
C27H33N5O3S
MolWeight507.23
TPSA98.4
logP4.29
QED0.54
SAscore3.48
Similarity0.77
O=C(Cc1ccc(N2CCCCC2)cc1)Nc1n[nH]c2ccc(N3CCCO3)cc12
C23H27N5O2
MolWeight405.22
TPSA73.49
logP3.75
QED0.67
SAscore2.71
Similarity0.77
O=C(Cc1ccc(N2CCCCC2)cc1)Nc1n[nH]c2ccc(N3CCCC3)cc12
C24H29N5O
MolWeight403.24
TPSA64.26
logP4.33
QED0.67
SAscore2.28
Similarity0.77
O=C(Cc1ccc(N2CCCCC2)cc1)Nc1n[nH]c2ccc(N3CCC3=O)cc12
C23H25N5O2
MolWeight403.2
TPSA81.33
logP3.15
QED0.64
SAscore2.38
Similarity0.76
O=C(Cc1ccc(N2CCCCC2)cc1)Nc1n[nH]c2ccc([C@@H]3CCCO3)cc12
C24H28N4O2
MolWeight404.22
TPSA70.25
logP4.24
QED0.65
SAscore2.88
Similarity0.69
O=C(Cc1ccc(N2CCCCC2)cc1)NC1=NNC=CC=C(N2CCCS2(=O)=O)C1
C22H29N5O3S
MolWeight443.2
TPSA94.11
logP1.93
QED0.74
SAscore3.26
Similarity0.63
O=C(Cc1ccc(N2CCCCC2)cc1)Nc1n[nH]c2cc3c(cc12)CCCC3=O
C24H26N4O2
MolWeight402.21
TPSA78.09
logP3.96
QED0.68
SAscore2.47
Similarity0.63
O=C(Cc1ccc(N2CCCCC2)cc1)Nc1n[nH]c2ccc(N3CCCC3)nc12
C23H28N6O
MolWeight404.23
TPSA77.15
logP3.68
QED0.68
SAscore2.42
Similarity0.62
O=C(Cc1ccc(N2CCCCC2)cc1)Nc1n[nH]c2ccc(-c3nn[nH]n3)cc12
C21H22N8O
MolWeight402.19
TPSA115.48
logP2.84
QED0.47
SAscore2.46
Similarity0.62
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)453.57
???
Molecular Refractivity (MR)126.683
???
Volume398
???
Density1.14
???
pKa5.868
???
Check Acidbase
???
nHA5
???
nHD2
???
nRot5
???
nRing5
???
MaxRing9
???
nHet9
???
fChar0
???
nRig30
???
Flexibility0.167
???
Stereo Centers0
???
TPSA98.4
???
logS-3.451
???
logP3.274
???
Medicinal Chemistry
QED0.618
???
SAscore2.595
???
SCscore4.853
???
Fsp30.391
???
NPscore-1.896
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.827
???
MDCK Permeability-7.5e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB89.384%
???
VD1.45
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate-
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate-
???
CYP3A4 inhibitor++
???
CYP3A4 substrate++
???
Excretion
CL1.262
???
T1/20.348
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.118
???
IGC502.164
???
LC50FM5.991
???
LC50DM6.864
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???