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COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
Optimized 10
COc1cc2c(c(OC)c1)C(Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CC1COC(=O)C1OC)CC2
C28H38NO8+
MolWeight516.26
TPSA81.68
logP2.78
QED0.35
SAscore4.3
Similarity0.34
COc1cc(CCC(=O)OCCC2CCC2)c(CCc2cc(OC)c(OC)c(OC)c2)c(OC)c1
C28H38O7
MolWeight486.26
TPSA72.45
logP5.69
QED0.34
SAscore2.52
Similarity0.3
COc1ccc2c(c1CCc1cc(OC)c(OC)c(OC)c1)CC[N+]2(C)CCC(=O)OCO
C25H34NO7+
MolWeight460.23
TPSA83.45
logP2.03
QED0.31
SAscore3.62
Similarity0.28
COc1ccc2c(c1)CCN2CCCOC(=O)CCc1cc(OC)c(OC)c(OC)c1
C24H31NO6
MolWeight429.22
TPSA66.46
logP3.99
QED0.4
SAscore2.28
Similarity0.28
COc1cc(CCC(=O)OCCC[N+]2(C)C(=O)C3=CC=CCC32)cc(OC)c1OC
C23H30NO6+
MolWeight416.21
TPSA71.06
logP1.74
QED0.25
SAscore3.86
Similarity0.27
COc1cc(CCCOC(=O)CCc2cc(OC)c(OC)c3c2CCO3)cc(OC)c1O
C24H30O8
MolWeight446.19
TPSA92.68
logP3.53
QED0.41
SAscore2.66
Similarity0.27
COc1cc(CCCOC(=O)CC[N+]2(C)CCC2C)cc(OC)c1OC
C20H32NO5+
MolWeight366.23
TPSA53.99
logP2.4
QED0.36
SAscore3.45
Similarity0.27
COC1=C(C)C([N+](C)CCCOC(=O)CCc2cc(OC)c(OC)c(OC)c2)CC=C1
C24H35NO6+
MolWeight433.25
TPSA69.12
logP2.72
QED0.29
SAscore3.66
Similarity0.26
COc1cnc(CCC(=O)OCCCc2cc(OC)c(C)c(OC)c2)cc1OC
C22H29NO6
MolWeight403.2
TPSA76.11
logP3.36
QED0.42
SAscore2.38
Similarity0.26
COc1cc(OC)c(CCc2cc(OC)c(OC)c(OC)c2)c(C2CC(=O)OCC2OC)c1
C25H32O8
MolWeight460.21
TPSA81.68
logP3.08
QED0.5
SAscore3.48
Similarity0.26
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1035.24
???
Molecular Refractivity (MR)276.913
???
Volume959
???
Density1.079
???
pKa6.526
???
Check Acidbase
???
nHA16
???
nHD0
???
nRot27
???
nRing6
???
MaxRing10
???
nHet18
???
fChar2
???
nRig36
???
Flexibility0.75
???
Stereo Centers4
???
TPSA163.36
???
logS-5.308
???
logP7.71
???
Medicinal Chemistry
QED0.032
???
SAscore5.044
???
SCscore3.575
???
Fsp30.536
???
NPscore0.369
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.09
???
MDCK Permeability-1.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB43.594%
???
VD0.699
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL3.143
???
T1/20.16
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.309
???
IGC502.2
???
LC50FM5.257
???
LC50DM2.623
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor++
???
HIV inhibitor---
???