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C=C1NC(=O)c2nc(oc2C)C(=C)NC(=O)[C@H](C(C)(C)O)NC(=O)C(=C)NC(=O)c2coc(n2)/C(=C/C)NC(=O)[C@H]([C@H](C)O)NC(=O)c2csc(n2)-c2ccc(C(=O)NC(=C)C(=O)N[C@@H](C)C(N)=O)nc2-c2coc(n2)C(=C)NC1=O
C=C1NC(=O)c2nc(oc2C)C(=C)NC(=O)[C@H](C(C)(C)O)NC(=O)C(=C)NC(=O)c2coc(n2)/C(=C/C)NC(=O)[C@H]([C@H](C)O)NC(=O)c2csc(n2)-c2ccc(C(=O)NC(=C)C(=O)N[C@@H](C)C(N)=O)nc2-c2coc(n2)C(=C)NC1=O
Optimized 10
C=C1NC(=O)c2coc(n2)-c2ccc(C(=O)N[C@@H](CC)C(=O)NC(C)(C)O)nc2C(=C)C=C1C
C24H27N5O5
MolWeight465.2
TPSA146.45
logP2.41
QED0.5
SAscore5.17
Similarity0.28
C=C(NC(=O)c1ccc2c(n1)-c1csc(n1)[C@H](CC)NC(=O)C2=CC)C(=O)NC(C)(C)O
C22H25N5O4S
MolWeight455.16
TPSA133.31
logP2.33
QED0.4
SAscore5.18
Similarity0.27
C=C(NC(=O)c1cc2cc(n1)-c1coc(n1)C(=O)N[C@H](CC)C(=O)NC2=O)C(=O)Nc1ncccc1C
C24H21N7O6
MolWeight503.16
TPSA185.28
logP1.41
QED0.29
SAscore5.27
Similarity0.26
C=C1NC(=O)c2coc(n2)C(=C)NC(=O)c2nc(C(C)(C)O)c(CC)nc2C=C1C
C21H23N5O4
MolWeight409.18
TPSA130.24
logP2.02
QED0.69
SAscore5.11
Similarity0.26
C=C1NC(=O)c2coc(n2)-c2ccc(C(=O)N[C@@H](CC)C(C)(C)CC)nc2C(=C)S1
C22H26N4O3S
MolWeight426.17
TPSA97.12
logP3.84
QED0.73
SAscore5.13
Similarity0.24
C=C1N=C(C(=O)N[C@@H](CC)C(C)(C)OC)c2csc(n2)C(=C)NC(=O)c2coc1n2
C20H23N5O4S
MolWeight429.15
TPSA118.71
logP2.88
QED0.75
SAscore5.77
Similarity0.24
C=C1NC(=O)c2coc(n2)C(=C)NC(=O)c2nc([C@H](C)O)sc2C1=O
C15H12N4O5S
MolWeight360.05
TPSA134.42
logP0.36
QED0.65
SAscore5.29
Similarity0.24
C=C1NC(=O)c2coc(n2)-c2ccc(C(=O)N[C@@H](CC)C(=C)N(C)C)nc2C(C)=CS1
C22H25N5O3S
MolWeight439.17
TPSA100.36
logP2.62
QED0.73
SAscore5.27
Similarity0.24
C=C1NC(=O)c2csc(C(C)(C)O)c2C(=C)NC(=O)c2coc1n2
C16H15N3O4S
MolWeight345.08
TPSA104.46
logP1.5
QED0.73
SAscore4.83
Similarity0.23
C=C1NC(=O)c2coc(n2)-c2csc(n2)[C@H](CC)NC(=O)C(C(C)(C)O)=C1C(C)=O
C20H22N4O5S
MolWeight430.13
TPSA134.42
logP2.39
QED0.68
SAscore5.53
Similarity0.23
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1134.11
???
Molecular Refractivity (MR)282.513
???
Volume966
???
Density1.174
???
pKa6.259
???
Check Acidbase
???
nHA21
???
nHD12
???
nRot7
???
nRing6
???
MaxRing43
???
nHet31
???
fChar0
???
nRig68
???
Flexibility0.103
???
Stereo Centers4
???
TPSA449.32
???
logS-3.249
???
logP-0.335
???
Medicinal Chemistry
QED0.093
???
SAscore5.811
???
SCscore5.0
???
Fsp30.22
???
NPscore0.233
???
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-0.345
???
MDCK Permeability-1.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%+++
???
F30%+++
???
Distribution
PPB70.926%
???
VD0.878
???
BBB Penetration---
???
Fu31.705%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+
???
Excretion
CL3.115
???
T1/20.0
???
Toxicity
hERG Blockers++
???
H-HT+++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.566
???
IGC501.37
???
LC50FM4.808
???
LC50DM1.977
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule5 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???