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C/C=C/Cl.C/C=C\C.C=C/C=C/C(=O)Nc1cccc(OC)c1
C/C=C/Cl.C/C=C\C.C=C/C=C/C(=O)Nc1cccc(OC)c1
Optimized 10
C/C=C/C=C/CC=CC[C@H](C(=O)Nc1cccc(OC)c1)C(=O)OC
C20H25NO4
MolWeight343.42
TPSA64.63
logP3.89
QED0.32
SAscore3.15
Similarity0.43
C/C=C/C=C/CC=Cc1cccc(NC(=O)Cc2cccc(OC)c2)c1
C23H25NO2
MolWeight347.46
TPSA38.33
logP5.41
QED0.65
SAscore2.4
Similarity0.38
C=C/C=C/C1=CC=C[SH]1C=C/C=C/C(=O)Nc1cccc(OC)c1S
C20H21NO2S2
MolWeight371.53
TPSA38.33
logP5.15
QED0.35
SAscore4.62
Similarity0.36
C/C=C/c1cccc(C)c1C=C/C=C/C(=O)Nc1cccc(OC)c1C
C23H25NO2
MolWeight347.46
TPSA38.33
logP5.55
QED0.55
SAscore2.61
Similarity0.36
C=C/C=C/C(=O)Nc1ccc(NC(=O)c2csc(/C=C/Cl)c2C)cc1
C19H17ClN2O2S
MolWeight372.88
TPSA58.2
logP5.2
QED0.54
SAscore2.88
Similarity0.35
C/C=C(/C)C(=O)OC=C/C=C/C=C/C(=O)Nc1ccc2nc(OC)ncc2c1
C21H21N3O4
MolWeight379.42
TPSA90.41
logP3.71
QED0.34
SAscore3.18
Similarity0.35
C/C=C/C(=O)Nc1cccc(Oc2nc(C(C)C)cs2)c1/C=C/C
C19H22N2O2S
MolWeight342.46
TPSA51.22
logP5.61
QED0.69
SAscore3.08
Similarity0.32
C=C/C=C/C(=O)N1CCCCC1C=C/C=C/c1cccc(OCCC)c1
C23H29NO2
MolWeight351.49
TPSA29.54
logP5.17
QED0.48
SAscore3.31
Similarity0.31
C/C=C\CC=C[C@@H]1C[C@](C)(C(=O)O)CCN(Cc2cccc(OC)c2)C1=O
C22H29NO4
MolWeight371.48
TPSA66.84
logP4.05
QED0.73
SAscore3.67
Similarity0.29
C/C=C/C=C(/C)C(=O)OCC=CNC(=O)c1cccc(OC)c1C1CC1
C21H25NO4
MolWeight355.43
TPSA64.63
logP3.88
QED0.44
SAscore3.12
Similarity0.26
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)335.88
???
Molecular Refractivity (MR)102.116
???
Volume216
???
Density1.555
???
pKa7.545
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot4
???
nRing1
???
MaxRing6
???
nHet4
???
fChar0
???
nRig11
???
Flexibility0.364
???
Stereo Centers0
???
TPSA38.33
???
logS-5.841
???
logP5.717
???
Medicinal Chemistry
QED0.434
???
SAscore2.736
???
SCscore2.827
???
Fsp30.211
???
NPscore-0.318
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.43
???
MDCK Permeability1.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%-
???
F30%-
???
Distribution
PPB86.640%
???
VD5.53
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate---
???
Excretion
CL0.928
???
T1/20.074
???
Toxicity
hERG Blockers--
???
H-HT-
???
DILI--
???
AMES Toxicity+
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity--
???
Eye Corrosion--
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors2.615
???
IGC501.987
???
LC50FM6.704
???
LC50DM8.352
???
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 Rule0 alert(s)
???
SureChEMBL Rule3 alert(s)
???
FAF-Drugs4 Rule6 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???