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CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
Optimized 10
CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CC1
C19H27N3O3S
MolWeight377.18
TPSA82.53
logP3.4
QED0.68
SAscore2.92
Similarity0.86
CCc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
C21H31N3O3
MolWeight373.24
TPSA82.53
logP3.56
QED0.8
SAscore2.83
Similarity0.8
CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCN1
C21H32N4O3S
MolWeight420.22
TPSA94.56
logP3.03
QED0.56
SAscore3.55
Similarity0.78
CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCO1
C21H31N3O4S
MolWeight421.2
TPSA91.76
logP3.45
QED0.62
SAscore3.52
Similarity0.78
CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1=O
C22H31N3O4S
MolWeight433.2
TPSA99.6
logP3.44
QED0.61
SAscore3.39
Similarity0.77
CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C1CCCCC1
C21H32N2O2S
MolWeight376.22
TPSA53.43
logP5.46
QED0.65
SAscore3.05
Similarity0.74
CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCN(CC(=O)O)CC1
C23H34N4O5S
MolWeight478.22
TPSA123.07
logP2.33
QED0.44
SAscore3.08
Similarity0.73
CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CC2CCC1C2
C23H33N3O3S
MolWeight431.22
TPSA82.53
logP3.92
QED0.6
SAscore4.42
Similarity0.72
CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C1CCCC1
C20H30N2O2S
MolWeight362.2
TPSA53.43
logP5.19
QED0.7
SAscore3.05
Similarity0.7
CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)N1CCCCCC1
C22H33N3O3S
MolWeight419.22
TPSA73.74
logP4.62
QED0.66
SAscore2.92
Similarity0.69
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)419.59
???
Molecular Refractivity (MR)116.781
???
Volume397
???
Density1.057
???
pKa7.069
???
Check Acidacid
???
nHA5
???
nHD2
???
nRot8
???
nRing3
???
MaxRing6
???
nHet7
???
fChar0
???
nRig20
???
Flexibility0.4
???
Stereo Centers1
???
TPSA82.53
???
logS-3.885
???
logP4.337
???
Medicinal Chemistry
QED0.61
???
SAscore2.942
???
SCscore4.791
???
Fsp30.682
???
NPscore-1.299
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.912
???
MDCK Permeability1.6e-05
???
Pgp-inhibitor+
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB98.399%
???
VD0.961
???
BBB Penetration-
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL1.03
???
T1/20.862
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.258
???
IGC501.653
???
LC50FM6.4
???
LC50DM8.239
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???