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C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
Optimized 10
C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@@H]1Cc1ccccc1
C19H26N4O5S2
MolWeight454.13
TPSA150.62
logP0.22
QED0.35
SAscore4.33
Similarity0.23
C[C@H](N)C(=O)NCC(=O)N[C@@H]1C[C@@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)c2sccc21
C25H35N5O3S
MolWeight485.25
TPSA139.34
logP2.31
QED0.33
SAscore4.02
Similarity0.22
C[C@@H](O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)c1ccccc1
C25H34N4O4
MolWeight454.26
TPSA133.55
logP0.96
QED0.29
SAscore3.14
Similarity0.2
C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](CCCCN)NC(=O)[C@@H]1c1ccc(F)cc1
C21H32FN5O3S2
MolWeight485.19
TPSA139.34
logP1.5
QED0.26
SAscore4.55
Similarity0.2
C[C@H](N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(Cc2ccccc2)cc1
C24H33N5O3
MolWeight439.26
TPSA139.34
logP1.15
QED0.32
SAscore2.84
Similarity0.2
C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC(C2CC2)=Nc2ccccc2[C@H]1Cc1ccccc1
C25H30N4O2S2
MolWeight482.18
TPSA96.58
logP3.69
QED0.52
SAscore4.38
Similarity0.19
C[C@H](N)C(=O)NC1C=Cc2ccc(CCCCN)cc2[C@H](Cc2ccccc2)NC1=O
C25H32N4O2
MolWeight420.25
TPSA110.24
logP2.1
QED0.49
SAscore3.68
Similarity0.19
C[C@H](N)C(=O)NCC(=O)N[C@H]1CSC(C2CC2)=C[C@H](Cc2ccccc2)NC1=O
C21H28N4O3S
MolWeight416.19
TPSA113.32
logP1.0
QED0.52
SAscore3.89
Similarity0.19
C[C@H](N)C(=O)NCC(=O)N[C@@H](CCCCN)Cc1ccccc1-c1ccccc1
C23H32N4O2
MolWeight396.25
TPSA110.24
logP1.89
QED0.44
SAscore2.92
Similarity0.19
C[C@H](N)C(=O)NC1C(=O)N[C@@H](CCCCN)c2ccccc2SSc2ccccc21
C22H28N4O2S2
MolWeight444.17
TPSA110.24
logP2.81
QED0.4
SAscore4.35
Similarity0.18
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1637.91
???
Molecular Refractivity (MR)424.89
???
Volume1473
???
Density1.112
???
pKa7.352
???
Check Acidacid
???
nHA23
???
nHD22
???
nRot26
???
nRing6
???
MaxRing38
???
nHet39
???
fChar0
???
nRig81
???
Flexibility0.321
???
Stereo Centers15
???
TPSA613.23
???
logS-2.114
???
logP-4.914
???
Medicinal Chemistry
QED0.018
???
SAscore7.79
???
SCscore4.57
???
Fsp30.461
???
NPscore0.455
???
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-0.312
???
MDCK Permeability-1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB67.059%
???
VD0.817
???
BBB Penetration---
???
Fu3.165%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+
???
Excretion
CL4.514
???
T1/20.0
???
Toxicity
hERG Blockers+++
???
H-HT+++
???
DILI---
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.701
???
IGC502.08
???
LC50FM4.645
???
LC50DM1.74
???
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+
???