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CCc1ncccc1COC(=O)CCC1CN=C2C=CC=CN2c2ncc(Cc3cccs3)n2C1O
CCc1ncccc1COC(=O)CCC1CN=C2C=CC=CN2c2ncc(Cc3cccs3)n2C1O
Optimized 10
CCc1ccccc1COC(=O)CCCCC1N=C2C=CC=CN2c2ncc(Cl)nc2[C@@H]1O
C25H27ClN4O3
MolWeight466.97
TPSA87.91
logP4.7
QED0.45
SAscore4.09
Similarity0.44
COc1ncccc1COC(=O)CCC1CN=C2N=C3C=CC=CN3C(CC3=CC=CS3=O)N21
C24H25N5O4S
MolWeight479.56
TPSA96.69
logP2.63
QED0.53
SAscore5.1
Similarity0.41
CCc1ncccc1COC(=O)CC1=C(O)N=C2CC=C3C=CC=CN3N2C(C)=C1
C23H24N4O3
MolWeight404.47
TPSA78.26
logP4.05
QED0.75
SAscore3.95
Similarity0.4
Cc1ccccc1COC(O)CCC1=NC=CN=C(Cc2cccs2)N2C=CC=CC2=NC1
C26H28N4O2S
MolWeight460.6
TPSA69.78
logP5.02
QED0.56
SAscore4.66
Similarity0.4
CCc1ncccc1COC(=O)CCCC1N=c2cccc(CO)c2=CN1[C@@H](O)c1ccsc1
C26H29N3O4S
MolWeight479.6
TPSA95.25
logP2.8
QED0.43
SAscore4.19
Similarity0.4
CCc1ncccc1CCC(=O)OCCC1Cc2ncc(Cc3ncc(C)s3)n2CC1O
C24H30N4O3S
MolWeight454.6
TPSA90.13
logP3.3
QED0.5
SAscore4.11
Similarity0.4
Cc1ccccc1COC(=O)CCC1CCN2C=CN=C(Cc3cccs3)C2=NC=C(C(=O)O)N1
C26H28N4O4S
MolWeight492.6
TPSA103.59
logP4.04
QED0.54
SAscore4.34
Similarity0.38
CCn1ccnc1COC(=O)CCc1cccnc1Cc1ccc2n(c1=O)CCC=CC=CN2
C26H29N5O3
MolWeight459.55
TPSA91.04
logP3.61
QED0.52
SAscore3.86
Similarity0.36
CCOCc1ccccc1COC(=O)CCC1N=C2C=CC=C(c3ccc(C)nc3)N2N1
C25H28N4O3
MolWeight432.52
TPSA76.05
logP3.91
QED0.61
SAscore3.74
Similarity0.36
CCCCOC(=O)Cc1ccccc1Cc1cnc2n1C(CCc1ccc3cncn3c1)C2O
C27H30N4O3
MolWeight458.56
TPSA81.65
logP4.23
QED0.28
SAscore4.0
Similarity0.33
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)503.63
???
Molecular Refractivity (MR)139.804
???
Volume446
???
Density1.129
???
pKa5.064
???
Check Acidbase
???
nHA9
???
nHD1
???
nRot8
???
nRing5
???
MaxRing15
???
nHet9
???
fChar0
???
nRig29
???
Flexibility0.276
???
Stereo Centers2
???
TPSA92.84
???
logS-4.667
???
logP4.426
???
Medicinal Chemistry
QED0.458
???
SAscore4.362
???
SCscore4.627
???
Fsp30.333
???
NPscore-0.497
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.818
???
MDCK Permeability-3.3e-06
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB98.474%
???
VD0.599
???
BBB Penetration++
???
Fu5.444%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor+
???
CYP2C9 substrate--
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+
???
Excretion
CL1.432
???
T1/20.904
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.465
???
IGC501.694
???
LC50FM6.851
???
LC50DM7.18
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???