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CCCc1c(SCCCOc2ccc(C(C)=O)c(OCCCC(=O)O)c2CCC)ccc(C(C)=O)c1O
CCCc1c(SCCCOc2ccc(C(C)=O)c(OCCCC(=O)O)c2CCC)ccc(C(C)=O)c1O
Optimized 10
CCCc1c(OCCCOc2ccc(C(C)=O)c(O)c2CC)ccc(C(C)=O)c1O
C24H30O6
MolWeight414.2
TPSA93.06
logP4.79
QED0.4
SAscore2.49
Similarity0.6
CCCc1c(OCCCSCCCC(=O)O)ccc(C(C)=O)c1O
C18H26O5S
MolWeight354.15
TPSA83.83
logP4.16
QED0.44
SAscore2.4
Similarity0.54
CCCc1ccc(OCCCSc2ccc(C(C)=O)c(O)c2C2CCC2)c(CCC)c1O
C27H36O4S
MolWeight456.23
TPSA66.76
logP7.26
QED0.2
SAscore2.8
Similarity0.53
CCCc1[nH]c(=O)ccc1SCCCOc1ccc(C(C)=O)c(O)c1CC
C21H27NO4S
MolWeight389.17
TPSA79.39
logP4.18
QED0.36
SAscore2.76
Similarity0.53
CCCc1c(OCCCSc2ccc(C(C)=O)n2CC2CC2)ccc(C(C)=O)c1O
C24H31NO4S
MolWeight429.2
TPSA68.53
logP5.35
QED0.27
SAscore2.91
Similarity0.49
CCCc1c(SCCCOc2ccc(C(C)=O)nc2O)ccc(CC)c1O
C21H27NO4S
MolWeight389.17
TPSA79.65
logP4.71
QED0.35
SAscore2.87
Similarity0.49
CCCc1c(OCCCSc2ccc(C(C)=O)cc2C)ccc(C2CC2)c1O
C24H30O3S
MolWeight398.19
TPSA46.53
logP6.48
QED0.29
SAscore2.5
Similarity0.43
CCCc1c(OCCC/C=C\c2ccc(CC)c(O)c2)ccc(C(C)=O)c1O
C24H30O4
MolWeight382.21
TPSA66.76
logP6.18
QED0.41
SAscore2.53
Similarity0.43
CCCc1c(OCCCSC2(C)CC2)ccc(C(C)=O)c1O
C18H26O3S
MolWeight322.16
TPSA46.53
logP4.85
QED0.53
SAscore2.81
Similarity0.41
CCCc1c(OCCCSc2ccc(C(C)=O)nn2)ccc(O)c1C
C19H24N2O3S
MolWeight360.15
TPSA72.31
logP4.28
QED0.41
SAscore2.66
Similarity0.4
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)530.68
???
Molecular Refractivity (MR)145.749
???
Volume496
???
Density1.07
???
pKa5.673
???
Check Acidacid
???
nHA7
???
nHD2
???
nRot17
???
nRing2
???
MaxRing6
???
nHet8
???
fChar0
???
nRig15
???
Flexibility1.133
???
Stereo Centers0
???
TPSA110.13
???
logS-4.242
???
logP6.507
???
Medicinal Chemistry
QED0.135
???
SAscore2.832
???
SCscore4.019
???
Fsp30.483
???
NPscore-0.043
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.06
???
MDCK Permeability-1.3e-05
???
Pgp-inhibitor+++
???
Pgp-substrate--
???
HIA++
???
F20%+++
???
F30%+++
???
Distribution
PPB99.553%
???
VD0.309
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.521
???
T1/21.0
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.059
???
IGC502.373
???
LC50FM5.318
???
LC50DM5.652
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???