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Cc1nnc(Cn2cc(-c3cc(C(F)(F)F)ccc3Cl)c(C(=O)Nc3ncc(C#CC4CC4)s3)cc2=O)o1
Cc1nnc(Cn2cc(-c3cc(C(F)(F)F)ccc3Cl)c(C(=O)Nc3ncc(C#CC4CC4)s3)cc2=O)o1
Optimized 10
Cc1nnc(O)n1-c1cc(C#CC2CCC2)ccc1C(=O)Nc1cc2c(cn1)C=C2C(F)(F)F
C24H18F3N5O2
MolWeight465.44
TPSA92.93
logP4.5
QED0.56
SAscore3.46
Similarity0.41
Cc1cn(C(=O)C#CC2CC2)cc1C(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1cc(C)c(C)nn1
C27H25F3N4O2
MolWeight494.52
TPSA68.09
logP5.12
QED0.46
SAscore3.35
Similarity0.34
Cn1cc(N2C=C(c3cc(C(C)(C)C)ccc3F)C(NC(=O)c3cc(C#CC4CC4)no3)=CC=N2)cn1
C28H27FN6O2
MolWeight498.56
TPSA88.55
logP4.77
QED0.52
SAscore3.82
Similarity0.32
Cc1nnc(NC2=NC(c3ccc(C(F)(F)F)cc3F)=C(C(=O)NC(=O)C3=CC=C3)[SH]2C)s1
C20H15F4N5O2S2
MolWeight497.5
TPSA96.34
logP3.92
QED0.34
SAscore4.3
Similarity0.32
Cc1nnc(-c2cc(C(=O)Nc3cc(C(=O)O)ccc3Cl)cc(-c3ncc(CC(F)(F)F)cn3)c2)n1C
C24H18ClF3N6O3
MolWeight530.89
TPSA122.89
logP4.96
QED0.36
SAscore2.77
Similarity0.31
CC(=O)OCC#Cc1ccc(NC(=O)c2cc(F)c(-c3nnc(C)o3)cc2C(O)=NC2CCCC2)cc1
C27H25FN4O5
MolWeight504.52
TPSA126.91
logP4.6
QED0.22
SAscore3.08
Similarity0.3
Cc1cc(-n2c(=O)c(-c3nc(-c4ccccc4)no3)cn(CC3=NCCC3)c2=N)cc(C(F)(F)F)c1
C25H21F3N6O2
MolWeight494.48
TPSA102.06
logP4.4
QED0.44
SAscore3.23
Similarity0.29
CC(C)N=C(O)c1ccccc1N1CC(C(=O)N2CC=CC2)=C(c2cc(C(F)(F)F)ccc2Cl)C1=O
C26H23ClF3N3O3
MolWeight517.94
TPSA73.21
logP5.27
QED0.33
SAscore3.31
Similarity0.29
O=C1CN=C(Cn2cc(-c3nccc(C(F)(F)F)c3C3=CC=N3)cc(NC(=O)C3CCCC3)c2=O)C1
C25H22F3N5O3
MolWeight497.48
TPSA105.78
logP3.9
QED0.65
SAscore3.55
Similarity0.29
COc1c(C(=O)NCc2ccncc2)ccc(-c2nc(C(F)(F)F)no2)c1-c1cn(CC2CC2)cn1
C24H21F3N6O3
MolWeight498.47
TPSA107.96
logP4.36
QED0.39
SAscore3.03
Similarity0.28
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)559.96
???
Molecular Refractivity (MR)133.956
???
Volume439
???
Density1.276
???
pKa4.402
???
Check Acidbase
???
nHA8
???
nHD1
???
nRot5
???
nRing5
???
MaxRing6
???
nHet13
???
fChar0
???
nRig28
???
Flexibility0.179
???
Stereo Centers0
???
TPSA102.91
???
logS-5.928
???
logP5.398
???
Medicinal Chemistry
QED0.329
???
SAscore3.228
???
SCscore4.988
???
Fsp30.24
???
NPscore-1.661
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.649
???
MDCK Permeability-1.8e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.183
???
BBB Penetration---
???
Fu0.769%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate++
???
Excretion
CL1.438
???
T1/20.934
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.415
???
IGC502.285
???
LC50FM6.406
???
LC50DM6.33
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule5 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule5 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???