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Cc1nc2c(O[C@H]3CCOc4cc(F)cc(F)c43)cc(C(=O)N(C)C)cc2[nH]1
Cc1nc2c(O[C@H]3CCOc4cc(F)cc(F)c43)cc(C(=O)N(C)C)cc2[nH]1
Optimized 10
Cc1cc(F)cc2c1[C@H](Oc1cc(C(=O)O)cc3c1nc(C)n3C)CCO2
C20H19FN2O4
MolWeight370.38
TPSA73.58
logP3.93
QED0.76
SAscore3.3
Similarity0.55
CCN1C=NC(C(=O)N(C)C)=CC(O[C@@H]2CCOc3cc(F)cc(F)c32)=C1
C19H21F2N3O3
MolWeight377.39
TPSA54.37
logP2.98
QED0.81
SAscore4.13
Similarity0.53
Cc1nc2c(CN[CH]c3cc(F)cc(F)c3)cc(C(=O)N(C)C)cc2[nH]1
C19H19F2N4O
MolWeight357.38
TPSA61.02
logP3.15
QED0.74
SAscore3.03
Similarity0.5
CN(C)c1ccc(O[C@H]2CCOc3cc(F)cc(F)c32)cc1C(=O)NC(C)(C)C
C22H26F2N2O3
MolWeight404.46
TPSA50.8
logP4.46
QED0.82
SAscore3.22
Similarity0.48
COc1nc(O[C@@H]2CCOc3cc(F)cc(F)c32)cc(-c2cc(C)no2)n1
C18H15F2N3O4
MolWeight375.33
TPSA79.5
logP3.63
QED0.69
SAscore3.51
Similarity0.48
C=C(C)C=Cc1nc(C)c(C(=O)O)cc1O[C@H]1CCOc2cc(C)cc(F)c21
C22H22FNO4
MolWeight383.42
TPSA68.65
logP5.03
QED0.73
SAscore3.62
Similarity0.44
CCN=C1N=C(O[C@H]2CCOc3cc(F)cc(F)c3C2)C=C1C(=O)N(C)C
C19H21F2N3O3
MolWeight377.39
TPSA63.49
logP2.52
QED0.81
SAscore4.04
Similarity0.43
Cc1nc2c(N[C@@H]3C=c4ccc(C(=O)O)cc4=C3)cc(C(=O)N(C)C)cc2[nH]1
C21H20N4O3
MolWeight376.42
TPSA98.32
logP1.33
QED0.64
SAscore3.61
Similarity0.39
CNC(=O)C1CC=Nc2ccc(O[C@@H]3CCOc4cc(F)cc(F)c4C3=O)cc21
C21H18F2N2O4
MolWeight400.38
TPSA76.99
logP3.31
QED0.86
SAscore4.0
Similarity0.37
CCNC1=Nc2c(CO[C@@H](C)c3cc(F)cc(F)c3F)cc(C(=O)N(C)C)cc21
C21H22F3N3O2
MolWeight405.42
TPSA53.93
logP4.08
QED0.74
SAscore3.57
Similarity0.37
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)387.39
???
Molecular Refractivity (MR)98.687
???
Volume327
???
Density1.185
???
pKa6.411
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot3
???
nRing4
???
MaxRing10
???
nHet8
???
fChar0
???
nRig22
???
Flexibility0.136
???
Stereo Centers1
???
TPSA67.45
???
logS-4.272
???
logP3.754
???
Medicinal Chemistry
QED0.743
???
SAscore3.372
???
SCscore4.955
???
Fsp30.3
???
NPscore-0.824
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.144
???
MDCK Permeability1.8e-05
???
Pgp-inhibitor++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB82.759%
???
VD2.287
???
BBB Penetration+++
???
Fu7.086%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+
???
CYP2C9 inhibitor+
???
CYP2C9 substrate-
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+
???
Excretion
CL1.342
???
T1/20.954
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.204
???
IGC502.012
???
LC50FM6.544
???
LC50DM8.614
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???