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CCCCCCCC(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=S)N3CCCC3)CSC12
CCCCCCCC(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=S)N3CCCC3)CSC12
Optimized 10
CCCCCCCNC(=O)C1=C(C(=O)O)N2C(=O)C(CSC(=O)N3CCCC3)C2SC1
C21H31N3O5S2
MolWeight469.63
TPSA107.02
logP2.89
QED0.37
SAscore3.75
Similarity0.58
CCCC[C@@H](C)SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(=O)OCC)[C@H]2SC1
C21H32N2O6S2
MolWeight472.63
TPSA113.01
logP2.77
QED0.31
SAscore3.73
Similarity0.52
CCCCCCC(=O)NC1C(=O)N2C(C(=O)O)=C(C(=S)c3ncccc3Cl)CSC12
C20H22ClN3O4S2
MolWeight468.0
TPSA99.6
logP3.16
QED0.25
SAscore3.57
Similarity0.5
CCCCCCCNCC1=C(C(=O)O)N2C(=O)C(CSC(=S)NCC(=O)O)C2SC1
C19H29N3O5S3
MolWeight475.66
TPSA118.97
logP2.11
QED0.18
SAscore3.87
Similarity0.48
CCCCCCCCNC(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(C)=O)[C@H]2SC1=S
C18H25N3O5S2
MolWeight427.55
TPSA115.81
logP1.55
QED0.28
SAscore3.6
Similarity0.43
CCCCCCCN1C(=O)[C@H]2CC(C(=O)O)=C(S(=O)(=O)NC(=S)N3CCCC3)C=C21
C20H29N3O5S2
MolWeight455.6
TPSA107.02
logP2.34
QED0.31
SAscore3.76
Similarity0.43
CCCCCCCC(=O)N[C@@H]1CCCN(C(=O)c2ccc(C(=O)O)c(CC3CCC3)c2)C1
C26H38N2O4
MolWeight442.6
TPSA86.71
logP4.81
QED0.48
SAscore2.78
Similarity0.42
CCCCCCC(=O)NC1C=C2SCC(CSC(=S)C(=O)NC)=C(C)N2C1=O
C19H27N3O3S3
MolWeight441.64
TPSA78.51
logP2.95
QED0.45
SAscore4.21
Similarity0.4
CCN(CC)CCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C3CCC(CC#N)CC3)CSC12
C22H32N4O4S
MolWeight448.59
TPSA113.74
logP2.18
QED0.52
SAscore3.73
Similarity0.4
CCCCCCCC(=O)NC1CCCCN1C(=O)C1=C(O)S[C@H](CNCCO)C1O
C21H37N3O5S
MolWeight443.61
TPSA122.13
logP1.63
QED0.29
SAscore4.1
Similarity0.37
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)485.7
???
Molecular Refractivity (MR)128.923
???
Volume430
???
Density1.13
???
pKa5.631
???
Check Acidacid
???
nHA6
???
nHD2
???
nRot10
???
nRing3
???
MaxRing8
???
nHet10
???
fChar0
???
nRig18
???
Flexibility0.556
???
Stereo Centers2
???
TPSA89.95
???
logS-3.855
???
logP3.199
???
Medicinal Chemistry
QED0.277
???
SAscore3.513
???
SCscore3.857
???
Fsp30.714
???
NPscore-0.376
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.029
???
MDCK Permeability-1.9e-05
???
Pgp-inhibitor+++
???
Pgp-substrate-
???
HIA++
???
F20%---
???
F30%---
???
Distribution
PPB77.898%
???
VD0.181
???
BBB Penetration---
???
Fu22.319%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor+
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate--
???
Excretion
CL0.986
???
T1/20.989
???
Toxicity
hERG Blockers++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.434
???
IGC502.329
???
LC50FM5.336
???
LC50DM6.798
???
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 Rule2 alert(s)
???
Skin Sensitization Rule7 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule4 alert(s)
???
FAF-Drugs4 Rule6 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???