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CO[C@@H]1/C=C/[C@H](C)[C@@H](O)C[C@@H](OC)/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC)OC(=O)/C=C/C=C(/C)C[C@@H](OC)CC2=CC(=O)O[C@H]([C@H]2O)[C@H](C)[C@@H](OC)C1
CO[C@@H]1/C=C/[C@H](C)[C@@H](O)C[C@@H](OC)/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC)OC(=O)/C=C/C=C(/C)C[C@@H](OC)CC2=CC(=O)O[C@H]([C@H]2O)[C@H](C)[C@@H](OC)C1
Optimized 10
CO[C@H]1/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](C)CCC(=O)[C@@H](C/C=C/N(C)C=O)OC)OC(=O)C=C(C)C1
C26H41NO6
MolWeight463.29
TPSA82.14
logP3.14
QED0.25
SAscore5.56
Similarity0.4
CO[C@H]([C@H](C)[C@@H]1OC(=O)C=CC[C@@H](OC)CN(C=O)C[C@@H]1O)[C@H](C)CCC(=O)N(C)[C@@H](C)O
C23H40N2O8
MolWeight472.28
TPSA125.84
logP0.69
QED0.27
SAscore5.54
Similarity0.3
CO[CH]CC1=CC(=O)O[C@H]([C@@H](C)[C@@H](OC)[C@H](C)CCC(=O)[C@@H](C)[C@@H](C)O)/C=C(\OC)C[C@H]1O
C25H41O8
MolWeight469.28
TPSA111.52
logP1.91
QED0.4
SAscore5.86
Similarity0.29
CO/C1=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](C)CCC(=O)[C@@H](C/C=C/N(C)C=O)OC=O)OC(=O)c2ccc(C)c1c2
C28H37NO7
MolWeight499.26
TPSA99.21
logP3.01
QED0.29
SAscore6.08
Similarity0.29
C[CH][C@H](OC)/C(C)=C\C(=O)CC[C@H](C)[C@H](C)[C@@H]1OC(=O)C=CC(OC)C[C@H]1O
C22H35O6
MolWeight395.24
TPSA82.06
logP2.01
QED0.45
SAscore5.14
Similarity0.26
CO[C@@H]1CC2=CC(=O)O[C@@H]([C@@H](C)[C@@H](OC)C(=O)CC[C@@H](C)N(C)C/C=C/C=O)[C@@H]2O1
C22H33NO7
MolWeight423.23
TPSA91.37
logP0.62
QED0.27
SAscore5.18
Similarity0.26
CO[CH]CC1=CC(=O)O[C@@H]([C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)/C(C)=C\C=C\C=O)[C@@H](O)C1
C24H35O7
MolWeight435.24
TPSA99.13
logP2.15
QED0.21
SAscore5.27
Similarity0.26
CO/C1=C/C=C/C(=O)O[C@@H]([C@H](C)[C@H](C)CCC(=O)/C=C(/C)N(C)C)[C@@H](OC)C1
C22H35NO5
MolWeight393.25
TPSA65.07
logP2.1
QED0.44
SAscore5.08
Similarity0.26
CO[CH]CC1=CC(=O)O[C@@H]([C@@H](C)[C@@H](OC)C(=O)CC[C@@H](C)[C@@H](C)N(C)C)[C@@H]1O
C21H36NO6
MolWeight398.25
TPSA85.3
logP1.62
QED0.5
SAscore5.18
Similarity0.25
CO/C1=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](C)CCC(=O)[C@@H](C)[CH]C/C=C/N(C)C)OOC(=O)c2ccc(OC)c1c2
C29H42NO6
MolWeight500.3
TPSA74.3
logP4.05
QED0.34
SAscore6.18
Similarity0.24
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)960.26
???
Molecular Refractivity (MR)261.093
???
Volume939
???
Density1.023
???
pKa7.05
???
Check Acidbase
???
nHA14
???
nHD2
???
nRot18
???
nRing2
???
MaxRing28
???
nHet15
???
fChar0
???
nRig35
???
Flexibility0.514
???
Stereo Centers16
???
TPSA185.82
???
logS-4.236
???
logP6.909
???
Medicinal Chemistry
QED0.082
???
SAscore7.882
???
SCscore4.69
???
Fsp30.698
???
NPscore1.666
???
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 Permeability0.548
???
MDCK Permeability-6.8e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA-
???
F20%++
???
F30%---
???
Distribution
PPB79.917%
???
VD0.486
???
BBB Penetration---
???
Fu16.772%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate---
???
Excretion
CL3.566
???
T1/20.004
???
Toxicity
hERG Blockers--
???
H-HT++
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD--
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.075
???
IGC502.06
???
LC50FM5.64
???
LC50DM3.164
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???