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CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1
CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1
Optimized 10
CC1(C)COC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1
C18H22O5S
MolWeight350.12
TPSA69.67
logP2.61
QED0.76
SAscore2.81
Similarity0.79
CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cn1
C16H19NO5S
MolWeight337.1
TPSA82.56
logP1.62
QED0.76
SAscore2.95
Similarity0.72
CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(=O)(=O)N2CCOCC2)cc1
C20H25NO6S
MolWeight407.14
TPSA82.14
logP2.45
QED0.67
SAscore2.68
Similarity0.69
COc1ccc(-c2cc(C3=C(OCC4CC4)C(=O)OC3(C)C)ccc2S(C)(=O)=O)cc1
C24H26O6S
MolWeight442.15
TPSA78.9
logP4.22
QED0.6
SAscore2.74
Similarity0.62
Cn1nnc(-c2cc(S(C)(=O)=O)ccc2C2=C(OCC3CC3)C(=O)OC2(C)C)n1
C19H22N4O5S
MolWeight418.13
TPSA113.27
logP2.21
QED0.65
SAscore3.16
Similarity0.58
CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1CS(=O)(=O)C1CC1
C21H26O7S2
MolWeight454.11
TPSA103.81
logP2.73
QED0.56
SAscore3.19
Similarity0.58
CN(C)S(=O)(=O)c1ccc(N=C(O)C2=C(OCC3CC3)C(=O)OC2(C)C)cc1
C19H24N2O6S
MolWeight408.14
TPSA105.5
logP2.6
QED0.42
SAscore3.08
Similarity0.57
CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(-c2cccc(F)c2)cc1
C22H21FO3
MolWeight352.15
TPSA35.53
logP4.67
QED0.71
SAscore2.51
Similarity0.57
Cc1ccc(C2=C(OCC(=O)O)C(=O)OC2(C)C)cc1
C15H16O5
MolWeight276.1
TPSA72.83
logP1.97
QED0.85
SAscore2.49
Similarity0.53
CC(C)C1=C(OCC2CC2)C(=O)OC1(C)C
C13H20O3
MolWeight224.14
TPSA35.53
logP2.95
QED0.69
SAscore3.13
Similarity0.44
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)336.41
???
Molecular Refractivity (MR)85.319
???
Volume299
???
Density1.125
???
pKa6.089
???
Check Acidbase
???
nHA5
???
nHD0
???
nRot5
???
nRing3
???
MaxRing6
???
nHet6
???
fChar0
???
nRig17
???
Flexibility0.294
???
Stereo Centers0
???
TPSA69.67
???
logS-3.695
???
logP2.563
???
Medicinal Chemistry
QED0.773
???
SAscore2.649
???
SCscore3.536
???
Fsp30.471
???
NPscore-0.126
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.232
???
MDCK Permeability-3.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB82.501%
???
VD0.648
???
BBB Penetration--
???
Fu23.363%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL0.534
???
T1/20.106
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.03
???
IGC501.112
???
LC50FM4.282
???
LC50DM8.315
???
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 Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???