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C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
Optimized 10
C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1c1cccs1
C26H33N5O4S
MolWeight511.23
TPSA149.34
logP2.03
QED0.25
SAscore4.6
Similarity0.41
C[C@@H](O)[C@H]1[CH]SC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N1
C22H34N5O4S
MolWeight464.23
TPSA159.57
logP0.07
QED0.27
SAscore4.71
Similarity0.38
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CS1
C21H33N5O4S
MolWeight451.23
TPSA159.57
logP0.01
QED0.27
SAscore4.46
Similarity0.38
C[C@@H](O)[C@H]1[CH]SC[C@H](NC(=O)c2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N1
C22H30N5O4S
MolWeight460.2
TPSA149.34
logP0.89
QED0.33
SAscore4.65
Similarity0.34
C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)c2c#cccccccc2)CS1
C23H30N4O4S
MolWeight458.2
TPSA133.55
logP0.73
QED0.38
SAscore5.16
Similarity0.3
C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
C15H17N3O3
MolWeight287.13
TPSA94.22
logP0.13
QED0.64
SAscore3.25
Similarity0.3
CCC1=C(c2cccc3ccccc23)C(=O)N[C@H](CCCCN)C(=O)N[C@H]1[C@@H](C)O
C24H31N3O3
MolWeight409.24
TPSA104.45
logP2.78
QED0.53
SAscore3.68
Similarity0.29
C[C@@H](O)[C@H]1C[C@H](NC(=O)c2csc3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N1
C21H28N4O4S
MolWeight432.18
TPSA133.55
logP0.72
QED0.41
SAscore3.89
Similarity0.29
C[C@@H](O)[C@H]1C[C@H](NC(=O)Cc2c[nH]cccccc2Cl)C(=O)N[C@@H](CCCCN)C(=O)N1
C22H32ClN5O4
MolWeight465.21
TPSA149.34
logP0.62
QED0.31
SAscore4.53
Similarity0.29
C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)C1=Cc1ccc(-c2ccccc2)cc1
C24H29N3O3
MolWeight407.22
TPSA104.45
logP1.8
QED0.42
SAscore3.5
Similarity0.29
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1019.26
???
Molecular Refractivity (MR)272.054
???
Volume920
???
Density1.108
???
pKa7.133
???
Check Acidbase
???
nHA14
???
nHD13
???
nRot17
???
nRing5
???
MaxRing20
???
nHet22
???
fChar0
???
nRig49
???
Flexibility0.347
???
Stereo Centers10
???
TPSA332.22
???
logS-2.337
???
logP-0.805
???
Medicinal Chemistry
QED0.046
???
SAscore5.973
???
SCscore4.634
???
Fsp30.449
???
NPscore0.836
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.347
???
MDCK Permeability-1.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB62.468%
???
VD1.16
???
BBB Penetration---
???
Fu4.499%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate++
???
Excretion
CL3.154
???
T1/20.002
???
Toxicity
hERG Blockers++
???
H-HT++
???
DILI--
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.557
???
IGC501.734
???
LC50FM5.273
???
LC50DM2.835
???
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 Rule0 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor--
???