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O=C1CCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1
O=C1CCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1
Optimized 10
O=C1CCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2CC(=O)C1
C19H21ClO6
MolWeight380.1
TPSA100.9
logP3.44
QED0.41
SAscore3.52
Similarity0.89
O=C1CCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2CC(=O)CNC1
C20H24ClNO6
MolWeight409.13
TPSA112.93
logP2.4
QED0.45
SAscore3.72
Similarity0.8
O=C1CCOC(=O)CCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1
C20H23ClO7
MolWeight410.11
TPSA110.13
logP3.52
QED0.5
SAscore3.55
Similarity0.8
O=C1CCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2CC(=O)CCOC1
C21H25ClO7
MolWeight424.13
TPSA110.13
logP3.53
QED0.48
SAscore3.68
Similarity0.79
O=C1CCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2CC(=O)N1
C18H20ClNO6
MolWeight381.1
TPSA112.93
logP2.45
QED0.36
SAscore3.41
Similarity0.79
O=C1CCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2CC(=O)O1
C18H19ClO7
MolWeight382.08
TPSA110.13
logP2.97
QED0.4
SAscore3.55
Similarity0.79
O=C1CCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2CC(=O)C(O)C1
C20H23ClO7
MolWeight410.11
TPSA121.13
logP2.82
QED0.44
SAscore4.08
Similarity0.78
O=C1CCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2CC(=O)CC(O)C1
C21H25ClO7
MolWeight424.13
TPSA121.13
logP3.1
QED0.43
SAscore4.05
Similarity0.78
O=C1CCCC/C=C/CCOC(=O)c2c(O)cc(O)cc2C1
C17H20O5
MolWeight304.13
TPSA83.83
logP2.32
QED0.57
SAscore3.28
Similarity0.7
O=C1CCCC/C=C/CCOC(=O)c2c(Cl)cc(O)c(Cl)c2CO1
C17H18Cl2O5
MolWeight372.05
TPSA72.83
logP4.06
QED0.54
SAscore3.51
Similarity0.66
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)338.79
???
Molecular Refractivity (MR)86.0
???
Volume293
???
Density1.156
???
pKa7.266
???
Check Acidbase
???
nHA5
???
nHD2
???
nRot0
???
nRing2
???
MaxRing18
???
nHet6
???
fChar0
???
nRig21
???
Flexibility0.0
???
Stereo Centers0
???
TPSA83.83
???
logS-4.536
???
logP3.54
???
Medicinal Chemistry
QED0.558
???
SAscore3.39
???
SCscore3.619
???
Fsp30.412
???
NPscore1.447
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.685
???
MDCK Permeability-1.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB99.930%
???
VD1.828
???
BBB Penetration---
???
Fu27.393%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL0.881
???
T1/20.768
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.313
???
IGC502.058
???
LC50FM6.037
???
LC50DM9.036
???
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 Rule1 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???