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CCCC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](C)[C@@H]3O[C@@]3(C)/C=C/C(=O)[C@H](C)C[C@@H]2CC=O)O[C@H](C)C[C@@H]1N(C)C
CCCC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](C)[C@@H]3O[C@@]3(C)/C=C/C(=O)[C@H](C)C[C@@H]2CC=O)O[C@H](C)C[C@@H]1N(C)C
Optimized 10
C[CH]C(=O)C=C[C@H]1[C@H](O[C@H]2[C@H](CC)OC(=O)[C@@H](CC)[C@H](CCCCC)C(=O)O[C@@H]2C)O[C@H](C)C[C@@H]1N(C)C
C30H50NO7
MolWeight536.73
TPSA91.37
logP4.89
QED0.2
SAscore5.68
Similarity0.37
COC(=O)C1=C(C)O[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2CCCC(=O)O)[C@H](C)[C@@H](C)C(=O)[C@@H]1C
C27H45NO8
MolWeight511.66
TPSA111.6
logP3.65
QED0.49
SAscore5.36
Similarity0.36
CC/C(C)=C(/C[C@H]1C[C@@](C)(CC)[C@@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2C)[C@H](C)[C@@H](O)CC(=O)[C@@H]1CC)C(=O)O
C30H52O6
MolWeight508.74
TPSA93.06
logP6.4
QED0.37
SAscore5.74
Similarity0.35
CCCCC(=O)O[C@@H]1[C@@H](OCC2=C(C)[C@H](O[C@@H]3O[C@H](C)C[C@H](O)[C@@H](C)[C@@H]3CCOC)[C@H](C)C(=O)O[C@@H]2C)OC1(C)C
C31H52O10
MolWeight584.75
TPSA118.98
logP4.31
QED0.26
SAscore5.39
Similarity0.35
CCCC(=O)O[C@H]1[C@H](/C=C/[C@@]2(C)O[C@H](C3CC3)[C@@H](C)[C@H](C)NC(=O)[C@H]2c2ccc(C)cc2)O[C@H](C)[C@@H](O)[C@@H]1NC=O
C32H46N2O7
MolWeight570.73
TPSA123.19
logP3.32
QED0.24
SAscore5.4
Similarity0.3
CC#CCN(C)[C@H]1OC(=O)C[C@@H](C)[C@@H](CC)OC(=O)[C@H](C)C[C@H](C)[C@H]1C(=O)OCCC(=O)NCCC
C27H44N2O7
MolWeight508.66
TPSA111.24
logP2.91
QED0.29
SAscore5.19
Similarity0.29
CC/C=C/C[C@@H]1c2ccc(C(=O)N[C@@H]3O[C@@H](C)[C@H](OC(=O)OCC)[C@@H](O)[C@@H]3C)cc2[C@H](C)CC(=O)O[C@H]1C
C29H41NO8
MolWeight531.65
TPSA120.39
logP4.58
QED0.39
SAscore4.86
Similarity0.29
CCC[C@H]1[C@H](O)CC(=O)O[C@H](C(C)C)C[C@@H](C)[C@@H](O)[C@H](CC)O[C@@H]1OC(=O)c1cn(CC)c2ccccc2c1=O
C31H45NO8
MolWeight559.7
TPSA124.29
logP4.43
QED0.48
SAscore4.98
Similarity0.29
CCC(=O)O[C@H]1[C@@H](CC)Cc2ccccc2C(=O)/C=C/[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1N(C)C=O
C26H35NO8
MolWeight489.57
TPSA122.6
logP1.64
QED0.44
SAscore5.26
Similarity0.28
COC(=O)O[C@H]1C[C@@H](C)O[C@@H](OC(=O)C[C@@H]2OC(=O)[C@H](C)[C@@H](Cc3ccccc3C=COCO)[C@H]2OC)[C@@H]1C
C28H38O11
MolWeight550.6
TPSA136.05
logP3.21
QED0.2
SAscore5.09
Similarity0.26
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)651.84
???
Molecular Refractivity (MR)170.588
???
Volume629
???
Density1.036
???
pKa6.973
???
Check Acidbase
???
nHA11
???
nHD1
???
nRot9
???
nRing3
???
MaxRing17
???
nHet11
???
fChar0
???
nRig28
???
Flexibility0.321
???
Stereo Centers13
???
TPSA141.2
???
logS-3.783
???
logP4.021
???
Medicinal Chemistry
QED0.22
???
SAscore5.99
???
SCscore4.003
???
Fsp30.829
???
NPscore1.963
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.537
???
MDCK Permeability-1.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA-
???
F20%---
???
F30%---
???
Distribution
PPB75.635%
???
VD1.0
???
BBB Penetration---
???
Fu30.802%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor++
???
CYP3A4 substrate++
???
Excretion
CL2.749
???
T1/20.135
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization---
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.511
???
IGC501.744
???
LC50FM5.832
???
LC50DM4.824
???
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 Rule6 alert(s)
???
NonGenotoxic Carcinogenicity Rule2 alert(s)
???
Skin Sensitization Rule8 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule4 alert(s)
???
SureChEMBL Rule3 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???