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COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC
COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC
Optimized 10
COc1ccc2oc(C(=O)C3C[C@H]4CN5CCc6c([nH]c7cc(OC)ccc67)C5C[C@@H](OC)OC(=O)C34)cc2c1
C31H32N2O7
MolWeight544.6
TPSA103.23
logP4.88
QED0.28
SAscore4.83
Similarity0.47
COc1cc(OC)c(OC)c(C(=O)N(C)C2CC(c3cc4c(cc3OC)[nH]c3cc(OC)ccc34)C2)c1
C29H32N2O6
MolWeight504.58
TPSA82.25
logP5.38
QED0.35
SAscore2.73
Similarity0.41
COC(=O)C1OC(C)(C)c2ccc(F)c(F)c2CCN2CCC(c3cc(OC)c(OC)c(OC)c3)CC12
C28H35F2NO6
MolWeight519.59
TPSA66.46
logP4.59
QED0.54
SAscore4.38
Similarity0.4
COCCN1C(=O)C2CC3CCN2CC3CC(c2cc(OC)c(Oc3ccccc3)c(OC)c2)C1C(=O)OC
C30H38N2O7
MolWeight538.64
TPSA86.77
logP3.71
QED0.45
SAscore5.56
Similarity0.38
COc1ccc(C(=O)O[CH]CC2C(=O)NC3C[C@@H](C)[C@H](OC)C[C@@H]3C3c4cc(OC)c(OC)cc4CN23)cc1OC
C31H39N2O8
MolWeight567.66
TPSA104.79
logP3.92
QED0.45
SAscore4.71
Similarity0.38
COC(=O)C1C2CCN(Cc3cc(OC)c(OC)c(OC)c3)C2CC1(C)c1nc(-c2ccc(OC)cc2)no1
C29H35N3O7
MolWeight537.61
TPSA105.38
logP4.11
QED0.37
SAscore3.99
Similarity0.38
COc1cc(C(O)=NC2CN3CC(c4ccc(C)cc4)CC3C(OC)C2(C)C(C)=O)cc(OC)c1OC
C29H38N2O6
MolWeight510.63
TPSA89.82
logP4.18
QED0.42
SAscore4.34
Similarity0.36
COC(=O)[C@@H]1CCC2CC(OC(=O)c3cc(C)no3)c3c([nH]c4cc(OC)ccc4c3=O)CCC2C1
C27H30N2O7
MolWeight494.54
TPSA120.72
logP4.27
QED0.53
SAscore4.11
Similarity0.36
COc1cc(OC)c(OC)c(C(=O)OC2CC(=O)[C@@H](Cc3noc(-c4cccc(C)c4)n3)C[C@H]2OC)c1
C27H30N2O8
MolWeight510.54
TPSA119.21
logP3.83
QED0.39
SAscore3.8
Similarity0.34
COC(=O)c1ccc2c(c1)C1C(CCN3CC(c4ccc(OC)c(C(C)(C)C)c4)CC13)C(OC)C2OC
C31H41NO5
MolWeight507.67
TPSA57.23
logP5.46
QED0.5
SAscore4.37
Similarity0.34
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)608.69
???
Molecular Refractivity (MR)160.687
???
Volume545
???
Density1.117
???
pKa6.209
???
Check Acidbase
???
nHA10
???
nHD1
???
nRot8
???
nRing6
???
MaxRing21
???
nHet11
???
fChar0
???
nRig33
???
Flexibility0.242
???
Stereo Centers6
???
TPSA117.78
???
logS-4.496
???
logP4.171
???
Medicinal Chemistry
QED0.374
???
SAscore4.342
???
SCscore4.76
???
Fsp30.515
???
NPscore0.933
???
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 Permeability0.747
???
MDCK Permeability-1.6e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.731
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL3.03
???
T1/20.838
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.903
???
IGC501.62
???
LC50FM5.759
???
LC50DM5.761
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???