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CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O
CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O
Optimized 10
CC(C)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
C22H31N5O3
MolWeight413.24
TPSA129.11
logP1.17
QED0.43
SAscore3.96
Similarity0.37
CC(C)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CS1
C22H35N5O3S
MolWeight449.25
TPSA139.34
logP0.81
QED0.35
SAscore4.3
Similarity0.34
CC(C)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)C=C1Cl
C23H31ClN4O2
MolWeight430.21
TPSA100.01
logP3.22
QED0.51
SAscore4.34
Similarity0.31
CC(C)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)C=C1Cl
C23H31ClN4O2
MolWeight430.21
TPSA100.01
logP3.13
QED0.51
SAscore4.34
Similarity0.31
CC(C)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)c2c[nH]c3ccccc23)CSS1(=O)=O
C22H31N5O5S2
MolWeight509.18
TPSA163.25
logP2.2
QED0.28
SAscore4.6
Similarity0.31
CC(C)[C@@H]1NC(=O)[C@@H](CCCCN)N[C@@H](Cc2c[nH]c3ccccc23)C1=O
C21H30N4O2
MolWeight370.24
TPSA100.01
logP1.53
QED0.56
SAscore3.74
Similarity0.3
CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12
C21H30N4O2
MolWeight370.24
TPSA100.01
logP1.85
QED0.56
SAscore3.66
Similarity0.29
CC(C)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H]1Cc1c[nH]c2ccccc12
C21H30N4O2
MolWeight370.24
TPSA100.01
logP1.91
QED0.56
SAscore3.66
Similarity0.29
CC(C)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)Cc2ccccc2)C1=O
C21H30N4O4
MolWeight402.23
TPSA130.39
logP0.45
QED0.36
SAscore3.58
Similarity0.29
CC(C)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)Cc2ccccc2)CS1
C21H32N4O3S
MolWeight420.22
TPSA113.32
logP1.22
QED0.47
SAscore4.07
Similarity0.28
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1131.4
???
Molecular Refractivity (MR)309.306
???
Volume1017
???
Density1.112
???
pKa7.174
???
Check Acidbase
???
nHA13
???
nHD13
???
nRot18
???
nRing7
???
MaxRing20
???
nHet23
???
fChar0
???
nRig60
???
Flexibility0.3
???
Stereo Centers8
???
TPSA350.64
???
logS-3.566
???
logP2.012
???
Medicinal Chemistry
QED0.043
???
SAscore6.09
???
SCscore4.822
???
Fsp30.368
???
NPscore0.622
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.333
???
MDCK Permeability-1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB78.363%
???
VD1.164
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate++
???
Excretion
CL3.459
???
T1/20.009
???
Toxicity
hERG Blockers+++
???
H-HT+++
???
DILI--
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.438
???
IGC502.033
???
LC50FM5.448
???
LC50DM2.699
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor--
???