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COC(=O)CCC=C=CC[C@H]1[C@H](/C=C/[C@H](O)COc2ccccc2)[C@@H](O)C[C@H]1O
COC(=O)CCC=C=CC[C@H]1[C@H](/C=C/[C@H](O)COc2ccccc2)[C@@H](O)C[C@H]1O
Optimized 10
COC(=O)CCC=C=CC[C@@H]1C[C@H](O)[C@H]1/C=C/[C@H](O)COc1ccccc1
C22H28O5
MolWeight372.19
TPSA75.99
logP2.5
QED0.38
SAscore4.17
Similarity0.83
COC(=O)CCC=C=CC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)c1ccccc1
C22H28O5
MolWeight372.19
TPSA86.99
logP2.89
QED0.37
SAscore4.3
Similarity0.78
COC(=O)CCC=C=CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1/C=C/[C@H](O)COc1cccc2ccccc12
C27H32O6
MolWeight452.22
TPSA96.22
logP4.5
QED0.29
SAscore4.25
Similarity0.76
COC(=O)CCC=C=CC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)COc1cccc2c1CCOC2
C26H34O7
MolWeight458.23
TPSA105.45
logP2.99
QED0.28
SAscore4.59
Similarity0.66
COC(=O)CCC=C=CC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1NC(=O)COc1ccccc1
C21H27NO6
MolWeight389.18
TPSA105.09
logP1.8
QED0.43
SAscore3.96
Similarity0.66
COC(=O)CCC=C=CC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)c1ccco1
C20H26O6
MolWeight362.17
TPSA100.13
logP2.16
QED0.37
SAscore4.61
Similarity0.65
COC(=O)CCC=C=CC[C@@H]1[C@H](NS(=O)(=O)COc2ccccc2)[C@@H](O)C[C@H]1O
C20H27NO7S
MolWeight425.15
TPSA122.16
logP1.98
QED0.38
SAscore4.33
Similarity0.65
COC(=O)CCC=C=CC1[CH][C@H](/C=C/[C@H](O)COc2ccccc2)[C@@H]1O
C21H25O5
MolWeight357.17
TPSA75.99
logP1.51
QED0.4
SAscore4.43
Similarity0.64
COC(=O)CCC=C=CC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/c1ccc(Oc2ccccc2)cc1
C27H30O5
MolWeight434.21
TPSA75.99
logP4.95
QED0.43
SAscore3.92
Similarity0.64
COC(=O)CCC=C=CC[C@H]1[C@H](O)C[C@H]1Oc1ccccc1
C18H22O4
MolWeight302.15
TPSA55.76
logP3.16
QED0.62
SAscore3.83
Similarity0.63
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)402.49
???
Molecular Refractivity (MR)109.214
???
Volume383
???
Density1.051
???
pKa7.182
???
Check Acidbase
???
nHA6
???
nHD3
???
nRot10
???
nRing2
???
MaxRing6
???
nHet6
???
fChar0
???
nRig15
???
Flexibility0.667
???
Stereo Centers5
???
TPSA96.22
???
logS-4.443
???
logP2.395
???
Medicinal Chemistry
QED0.316
???
SAscore4.245
???
SCscore3.583
???
Fsp30.478
???
NPscore1.003
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.079
???
MDCK Permeability1.4e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB78.872%
???
VD0.366
???
BBB Penetration---
???
Fu32.780%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL0.866
???
T1/21.0
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.086
???
IGC502.27
???
LC50FM5.7
???
LC50DM7.45
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???