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CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C
Optimized 10
CC1=C(CC#N)c2cc3[nH]c(ccc(CCC(=O)O)c(C)c(C)cc1n2)c(CCC(=O)O)c3C
C27H29N3O4
MolWeight459.22
TPSA127.07
logP5.05
QED0.51
SAscore4.56
Similarity0.48
CC1=C(CCC(=O)O)c2cc3[nH]c(CCC(=O)O)c(CCC(=O)O)c3cc21
C20H21NO6
MolWeight371.14
TPSA127.69
logP2.95
QED0.54
SAscore2.9
Similarity0.39
CC1=C(CCC(=O)O)c2cc3[nH]c(-c4cnc(CCC(=O)O)c(C)c4)c(C)c3cc21
C24H24N2O4
MolWeight404.17
TPSA103.28
logP4.66
QED0.52
SAscore3.0
Similarity0.35
Cc1c(CCC(=O)O)c2cc3[nH]c(CCC(=O)O)c(C)c3cc2[nH]c1=O
C19H20N2O5
MolWeight356.14
TPSA123.25
logP1.91
QED0.54
SAscore2.76
Similarity0.34
Cc1c2ccc3[nH]c(cc4nc(cc1NC(C(=O)O)C2)CCC4=O)c(C)c3CCC(=O)O
C24H25N3O5
MolWeight435.18
TPSA132.38
logP3.25
QED0.58
SAscore5.37
Similarity0.33
Cc1cc(-c2nc3ccc(CCC(=O)O)c(C)c(CO)c-3c2C)ccc1CCC(=O)O
C25H27NO5
MolWeight421.19
TPSA107.72
logP3.8
QED0.5
SAscore2.7
Similarity0.32
CC1=C(CCC(=O)O)C=Cc2[nH]c(c(C)c2CCC(=O)O)-c2c(cc3nc2C(=O)CCC3=O)N1
C25H25N3O6
MolWeight463.17
TPSA149.45
logP3.77
QED0.5
SAscore5.11
Similarity0.32
CC1=C(CCC(=O)O)c2cc3[nH]c(CCC(=O)O)c(C)c3nc21
C17H18N2O4
MolWeight314.13
TPSA103.28
logP2.74
QED0.76
SAscore3.08
Similarity0.32
CC1=C(CCC(=O)O)C=Cc2[nH]c(c(C)c2CCC(=O)O)C=C2N=C(CCC=O)C=C2N1
C24H27N3O5
MolWeight437.2
TPSA131.85
logP3.19
QED0.44
SAscore5.02
Similarity0.31
CC1=Cc2c([nH]c(C=C3C=C(CCC(=O)O)C(O)=N3)c2C)C=CC(CCC(=O)O)=C1C
C24H26N2O5
MolWeight422.18
TPSA122.98
logP4.77
QED0.49
SAscore3.99
Similarity0.3
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)654.72
???
Molecular Refractivity (MR)181.105
???
Volume592
???
Density1.106
???
pKa5.716
???
Check Acidacid
???
nHA6
???
nHD6
???
nRot12
???
nRing5
???
MaxRing20
???
nHet12
???
fChar0
???
nRig32
???
Flexibility0.375
???
Stereo Centers0
???
TPSA206.56
???
logS-4.102
???
logP6.557
???
Medicinal Chemistry
QED0.124
???
SAscore5.322
???
SCscore3.749
???
Fsp30.333
???
NPscore0.232
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.451
???
MDCK Permeability2.0e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA--
???
F20%---
???
F30%---
???
Distribution
PPB96.703%
???
VD0.216
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.055
???
T1/20.94
???
Toxicity
hERG Blockers-
???
H-HT--
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.063
???
IGC501.859
???
LC50FM5.711
???
LC50DM5.081
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???