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CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)CN1
CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)CN1
Optimized 10
CN(C)C(=O)c1cc(-c2nc(C(=O)N[C@@H]3CCC(C)(C)C3)ncc2C(F)(F)F)ccc1C#N
C23H24F3N5O2
MolWeight459.47
TPSA98.98
logP4.04
QED0.74
SAscore3.45
Similarity0.42
CN1CC(Nc2ncc(Cl)c(C3=Cc4ccc(C(F)(F)F)c(C#N)c4C3=O)n2)CCC2(CCC2)C1
C25H23ClF3N5O
MolWeight501.94
TPSA81.91
logP5.43
QED0.6
SAscore4.3
Similarity0.38
CCS(=O)(=O)c1ccc(C)c(-c2nc(NC(=O)C3CC(C)(C)C3)ncc2C(F)(F)F)c1
C21H24F3N3O3S
MolWeight455.5
TPSA89.02
logP4.64
QED0.71
SAscore2.87
Similarity0.37
CC1(C)CCC(S(=O)(=O)Nc2cnc(-c3ccc(C(F)(F)F)c(P(C)(C)=O)c3)nc2)N1
C19H24F3N4O3PS
MolWeight476.46
TPSA101.05
logP3.64
QED0.64
SAscore3.95
Similarity0.36
CC1(C)CC(Nc2nccc(C3=C(C(F)(F)F)C=Cc4cc(C(N)=O)c(C#N)cc4N3)n2)C1
C23H21F3N6O
MolWeight454.46
TPSA116.72
logP4.46
QED0.63
SAscore3.46
Similarity0.35
CC1(C)CC(Nc2cc(-c3c(N)c(C#N)cn(C4CC4)c3=NN)c(C(F)(F)F)cn2)CCN1
C22H27F3N8
MolWeight460.51
TPSA130.07
logP3.08
QED0.41
SAscore4.08
Similarity0.35
CC1(C)CCC(Nc2ncc(C(F)(F)F)c(CN=C(O)CCC3Cc4c(F)cccc4N3)n2)C1
C24H29F4N5O
MolWeight479.52
TPSA82.43
logP5.9
QED0.26
SAscore4.16
Similarity0.34
Cc1c(N[C@@H]2CC(=N)[C@@H](C3CCCC(C)(C)C3)C2)nc(C(F)(F)F)c(C#N)c1P(C)(C)=O
C23H32F3N4OP
MolWeight468.5
TPSA89.63
logP5.96
QED0.53
SAscore4.72
Similarity0.33
CC(C)C1CCC[C@H](NC2=CC=C(c3c[nH]c4c(P(C)(C)=O)c(C#N)c(C(N)=O)cc34)C2)C1
C26H33N4O2P
MolWeight464.55
TPSA111.77
logP4.86
QED0.53
SAscore4.43
Similarity0.32
CC1(C)CCC(Nc2ncc(F)c(C3=CC=CC(S(C)(=O)=O)=C(C4=CN=C4)C=C3NC#N)n2)C1
C24H25FN6O2S
MolWeight480.57
TPSA120.13
logP3.78
QED0.47
SAscore4.46
Similarity0.31
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)490.47
???
Molecular Refractivity (MR)126.857
???
Volume419
???
Density1.171
???
pKa5.668
???
Check Acidbase
???
nHA6
???
nHD3
???
nRot4
???
nRing4
???
MaxRing9
???
nHet11
???
fChar0
???
nRig24
???
Flexibility0.167
???
Stereo Centers1
???
TPSA106.49
???
logS-5.409
???
logP4.706
???
Medicinal Chemistry
QED0.458
???
SAscore4.072
???
SCscore4.718
???
Fsp30.435
???
NPscore-0.648
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.627
???
MDCK Permeability1.2e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%++
???
F30%+
???
Distribution
PPB85.342%
???
VD1.928
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor-
???
CYP2C9 substrate-
???
CYP3A4 inhibitor++
???
CYP3A4 substrate-
???
Excretion
CL1.53
???
T1/20.987
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.498
???
IGC501.614
???
LC50FM6.092
???
LC50DM7.773
???
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 Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???