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COC1=C(OC)C(=O)C(CCCCCCCCCCCCO)=C(C)C1=O
COC1=C(OC)C(=O)C(CCCCCCCCCCCCO)=C(C)C1=O
Optimized 10
CN=C1C(=O)C(C)=C(CCCCCCCCCCCCO)C(=O)C(OC)=C1OC
C23H37NO5
MolWeight407.27
TPSA85.19
logP3.99
QED0.43
SAscore2.92
Similarity0.85
COC1=C(OC)C(=CCO)C(=O)C(C)=C(CCCCCCCCCCCCO)C1=O
C24H38O6
MolWeight422.27
TPSA93.06
logP4.25
QED0.3
SAscore3.01
Similarity0.82
COC1=C(OC)C(=O)C(CCCCCCCCCCCCO)=C(C)CC1=O
C22H36O5
MolWeight380.26
TPSA72.83
logP4.5
QED0.44
SAscore2.87
Similarity0.81
COC1=C(OC)C(=O)C(C)CC(CCCCCCCCCCCCO)=C(C)C1=O
C24H40O5
MolWeight408.29
TPSA72.83
logP5.35
QED0.4
SAscore3.35
Similarity0.75
COC1=C(OC)C(=O)C(CCCCCCCCCCCCO)=C(C)C(=O)N(C)C1
C23H39NO5
MolWeight409.28
TPSA76.07
logP3.52
QED0.44
SAscore2.93
Similarity0.75
COC1=C(OC)C(=O)C(OC)OC(C)=C(CCCCCCCCCCCCO)C1=O
C23H38O7
MolWeight426.26
TPSA91.29
logP4.29
QED0.39
SAscore3.52
Similarity0.74
COC1=C(OC)C(=O)C(CCCCCCCCCCCc2cscc2CCO)=C(C)C1=O
C26H38O5S
MolWeight462.24
TPSA72.83
logP5.79
QED0.25
SAscore3.0
Similarity0.72
COC1=C(OC)C(=O)C(CCCCCCCCCCCCO)=C(C)S(=O)(=O)N1
C20H35NO6S
MolWeight417.22
TPSA101.93
logP3.24
QED0.42
SAscore3.13
Similarity0.69
COC1=C(OC)C(=O)C(CCCCCCCCCCCC2OCCCC2OC)=C(C)C1=O
C26H42O6
MolWeight450.3
TPSA71.06
logP5.59
QED0.24
SAscore3.61
Similarity0.65
COC1=C(OC)C(=O)C(CCCCCCCCO)=C(C)C1
C17H28O4
MolWeight296.2
TPSA55.76
logP3.85
QED0.63
SAscore2.9
Similarity0.59
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)366.5
???
Molecular Refractivity (MR)101.631
???
Volume371
???
Density0.988
???
pKa6.586
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot14
???
nRing1
???
MaxRing6
???
nHet5
???
fChar0
???
nRig8
???
Flexibility1.75
???
Stereo Centers0
???
TPSA72.83
???
logS-4.519
???
logP4.243
???
Medicinal Chemistry
QED0.368
???
SAscore2.583
???
SCscore3.32
???
Fsp30.714
???
NPscore1.282
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.595
???
MDCK Permeability2.7e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB89.846%
???
VD3.067
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate--
???
Excretion
CL0.577
???
T1/20.695
???
Toxicity
hERG Blockers+
???
H-HT--
???
DILI--
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.621
???
IGC502.648
???
LC50FM5.598
???
LC50DM6.668
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule6 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???