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C=Cc1c(C=C)c2n3c1C=c1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(CCC(=O)O)c3C=4)C=c3c(C=C)c(C=C)c(n31)=C2
C=Cc1c(C=C)c2n3c1C=c1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(CCC(=O)O)c3C=4)C=c3c(C=C)c(C=C)c(n31)=C2
Optimized 10
C=Cc1c(C=C)c2n3c1C=c1c(C=C)c(CCC(=O)O)c4n1[C]3n1c(c(C)c(CCC(=O)O)c1C=4C)C2
C30H28N3O4
MolWeight494.21
TPSA89.39
logP3.53
QED0.33
SAscore4.35
Similarity0.48
C=Cc1c(C=C)c2n3c1C=c1c(C)c(CCC(=O)O)c4n1[C]3n1c(c(C)c(C=C)c1-2)C=4
C26H22N3O2
MolWeight408.17
TPSA52.09
logP2.98
QED0.46
SAscore4.37
Similarity0.47
C=CC1=C(C)N2[C]3N4C(=Cc5c(C=C)c(C=C)c(n53)C=C12)C(CCC(=O)O)=C(CCC(=O)O)N4C
C27H27N4O4
MolWeight471.2
TPSA89.25
logP4.21
QED0.54
SAscore4.48
Similarity0.43
C=Cc1c(C=C)c2n3c1cc1c(CCC(=O)O)c(C)c4c(C)c(CCC(=O)O)c(n14)n23
C24H23N3O4
MolWeight417.17
TPSA87.83
logP3.86
QED0.39
SAscore4.55
Similarity0.41
C=Cc1c2cn3c1C=c1c(C=C)c(CCC(=O)O)cc4c(C)c(CCC(=O)O)c(n14)=C3CC2=C
C28H26N2O4
MolWeight454.19
TPSA83.94
logP3.26
QED0.54
SAscore5.15
Similarity0.4
C=Cc1c2[nH]c(c1C=C)C1c3c(C)c(CCC(=O)O)c4c(c3-2)c2c(CCC(=O)O)c(C)c4n21
C27H24N2O4
MolWeight440.17
TPSA95.32
logP5.09
QED0.29
SAscore5.95
Similarity0.39
C=CC1=C(CCC(=O)O)CN2[C]3n4cc(CCC(=O)O)c(C)c4Cc4c(C=C)c(C=C)c(n43)C=C12
C28H28N3O4
MolWeight470.21
TPSA87.7
logP4.46
QED0.56
SAscore4.3
Similarity0.39
C=Cc1c(C=C)c2n3c1C1=C4C(CCC(=O)O)=C(C)c5c(C)c(CCC(=O)O)c(n5C43)N12
C25H23N3O4
MolWeight429.17
TPSA87.7
logP4.84
QED0.63
SAscore6.36
Similarity0.37
C=Cc1cn2c(cc3c(CCC(=O)O)c(C)c4c(C)c(CCC(=O)O)cn4n32)c1C=C
C24H25N3O4
MolWeight419.18
TPSA87.83
logP4.2
QED0.44
SAscore3.84
Similarity0.37
C=CC(C)=C(CCC(=O)O)n1c2cn3c(C)c(CCC(=O)O)cc3c(C)c(C=C)ccc3c(C=C)c(C=C)c1n32
C33H35N3O4
MolWeight537.26
TPSA88.35
logP7.09
QED0.19
SAscore4.59
Similarity0.37
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)640.52
???
Molecular Refractivity (MR)173.84
???
Volume539
???
Density1.188
???
pKa5.598
???
Check Acidacid
???
nHA6
???
nHD2
???
nRot10
???
nRing8
???
MaxRing20
???
nHet9
???
fChar0
???
nRig38
???
Flexibility0.263
???
Stereo Centers1
???
TPSA94.32
???
logS-4.084
???
logP2.992
???
Medicinal Chemistry
QED0.225
???
SAscore5.87
???
SCscore3.598
???
Fsp30.167
???
NPscore0.21
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.453
???
MDCK Permeability-1.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA-
???
F20%---
???
F30%---
???
Distribution
PPB82.176%
???
VD0.258
???
BBB Penetration---
???
Fu25.497%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
???
CYP2C9 inhibitor++
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL2.161
???
T1/20.034
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.431
???
IGC501.573
???
LC50FM6.371
???
LC50DM4.963
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???