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C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
Optimized 10
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)OC(O)(c1ccc(N)s1)C2
C23H31NO4S
MolWeight417.2
TPSA81.78
logP4.0
QED0.64
SAscore5.88
Similarity0.62
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)OC(O)(C1=CC(=O)SC1)N2
C22H29NO5S
MolWeight419.18
TPSA84.86
logP2.79
QED0.63
SAscore6.3
Similarity0.61
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](O)(C1=CC(=O)SC1)C2=O
C23H28O6S
MolWeight432.16
TPSA89.9
logP2.67
QED0.64
SAscore6.12
Similarity0.58
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\C1)OC(O)(C(=O)NO)C2
C19H27NO6
MolWeight365.18
TPSA105.09
logP1.18
QED0.37
SAscore5.83
Similarity0.56
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@]2(O)CNS(C)(=O)=O
C20H31NO6S
MolWeight413.19
TPSA101.93
logP1.55
QED0.69
SAscore5.74
Similarity0.54
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@]2(O)c1ncccn1
C22H28N2O4
MolWeight384.2
TPSA81.54
logP2.66
QED0.75
SAscore5.63
Similarity0.53
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)ON2S(=O)(=O)C1CC1
C20H29NO5S
MolWeight395.18
TPSA72.91
logP2.97
QED0.67
SAscore5.73
Similarity0.52
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@]2(C)C1=CC=C(Br)C1
C24H31BrO3
MolWeight446.15
TPSA35.53
logP5.27
QED0.44
SAscore5.99
Similarity0.52
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CCS1)OC(O)(C1=CC=C(Cl)C1)N2
C23H30ClNO4S
MolWeight451.16
TPSA67.79
logP4.43
QED0.55
SAscore6.38
Similarity0.48
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\C1)OC(c1ccc(O)s1)=N2
C21H25NO4S
MolWeight387.15
TPSA68.12
logP3.72
QED0.71
SAscore5.95
Similarity0.41
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)421.56
???
Molecular Refractivity (MR)113.383
???
Volume387
???
Density1.089
???
pKa6.631
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot1
???
nRing3
???
MaxRing18
???
nHet7
???
fChar0
???
nRig27
???
Flexibility0.037
???
Stereo Centers5
???
TPSA84.86
???
logS-4.753
???
logP3.86
???
Medicinal Chemistry
QED0.626
???
SAscore5.974
???
SCscore4.348
???
Fsp30.636
???
NPscore3.136
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.064
???
MDCK Permeability-2.5e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB83.395%
???
VD3.647
???
BBB Penetration+
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.994
???
T1/20.344
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization---
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.614
???
IGC501.339
???
LC50FM7.407
???
LC50DM6.873
???
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 Rule1 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???