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CCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C
CCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C
Optimized 10
CCCCCCOC(C)C1=C(C)C=Cc2nc3c(c(C)c2C(=O)C1C)[C@@H](CCC(=O)O)[CH]3
C27H36NO4
MolWeight438.26
TPSA76.49
logP5.84
QED0.45
SAscore4.63
Similarity0.39
CCCCCCOC(C)c1[nH]c(=O)c2c3nc(cc2c1C)C(C)=C3CC
C22H30N2O2
MolWeight354.23
TPSA54.98
logP5.8
QED0.63
SAscore4.35
Similarity0.38
CCCCCCOC(C)c1c(C)c2cc3nc(cc(=O)c-3c1C)[C@H](C)[CH]CN2
C24H33N2O2
MolWeight381.25
TPSA51.22
logP4.86
QED0.64
SAscore5.55
Similarity0.38
CCCCCCOC(C)C1=C(C)C2=CC3=NC(=CC4=C(CC)C(C)=CC(=C(C)CC1=O)N4)[C@@H](C)[C@@H]3C2
C32H44N2O2
MolWeight488.34
TPSA50.69
logP6.54
QED0.36
SAscore6.61
Similarity0.38
CCCCCCOC(C)c1c(C)ccc2nc([C@@H]([NH])CCC(=O)O)cc(=O)c-2c1C
C24H33N2O4
MolWeight413.24
TPSA100.29
logP5.08
QED0.52
SAscore3.88
Similarity0.37
CCCCCCOC(C)C1=C(C)c2cc3nc(c2C(=O)C1)[C@@H]3C(=O)O
C20H25NO4
MolWeight343.18
TPSA76.49
logP3.39
QED0.72
SAscore4.74
Similarity0.37
CCCCCCOC(C)c1nc2c(=O)c3c(nc-2ccc1C)N[C@H]3CCC(=O)O
C22H29N3O4
MolWeight399.22
TPSA101.41
logP3.42
QED0.58
SAscore3.87
Similarity0.36
CCCCCCOC(C)C1=C(C)C2=Cc3nc4c(c(CCC(=O)O)c3N1CC)C(=O)C4=N2
C25H31N3O4
MolWeight437.23
TPSA92.09
logP4.39
QED0.51
SAscore4.92
Similarity0.35
CCCCCCOC(C)C=C1C=CC2=NC(=CC3=C(NC1)C(=O)CC(C)=C(CCC=O)CN3)[C@@H](CCC(=O)O)[C@@H]2C
C33H47N3O5
MolWeight565.35
TPSA117.09
logP4.59
QED0.15
SAscore6.31
Similarity0.34
CCCCCCOC(C)C=C(C)C=Cc1ncc2[nH]c(c(C)c2C)c2c(n1)C(=O)CC2=O
C26H33N3O3
MolWeight435.25
TPSA84.94
logP5.73
QED0.3
SAscore5.03
Similarity0.34
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)636.84
???
Molecular Refractivity (MR)187.824
???
Volume610
???
Density1.044
???
pKa6.572
???
Check Acidacid
???
nHA5
???
nHD3
???
nRot11
???
nRing6
???
MaxRing21
???
nHet8
???
fChar0
???
nRig33
???
Flexibility0.333
???
Stereo Centers3
???
TPSA120.96
???
logS-4.478
???
logP9.421
???
Medicinal Chemistry
QED0.18
???
SAscore6.414
???
SCscore4.569
???
Fsp30.487
???
NPscore1.03
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.901
???
MDCK Permeability7.1e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA++
???
F20%---
???
F30%---
???
Distribution
PPB100.000%
???
VD0.54
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.509
???
T1/20.985
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity++
???
FDAMDD+
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.251
???
IGC501.78
???
LC50FM6.094
???
LC50DM5.643
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule2 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???