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C=Cc1cccc(C(=O)N2CC(c3ccc(F)cc3)C(C)(C)C2)c1
C=Cc1cccc(C(=O)N2CC(c3ccc(F)cc3)C(C)(C)C2)c1
Optimized 10
C=CCOc1cccc(C(=O)N2C[C@H](c3ccc(F)cc3)C(C)(C)C2)c1
C22H24FNO2
MolWeight353.44
TPSA29.54
logP4.66
QED0.73
SAscore2.82
Similarity0.77
CC1(C)CN(c2cccc(C(=O)O)c2)C[C@@H]1c1ccc(F)cc1
C19H20FNO2
MolWeight313.37
TPSA40.54
logP4.15
QED0.93
SAscore2.71
Similarity0.64
Cc1cccc(C(=O)N2CC(=O)C(C)(C)[C@@H](c3ccc(F)cc3)C2)c1
C21H22FNO2
MolWeight339.41
TPSA37.38
logP3.97
QED0.83
SAscore2.85
Similarity0.62
C=Cc1cccc(C(=O)N2CC(c3ccc(F)cc3)(C(C)(C)C)C2=O)c1
C22H22FNO2
MolWeight351.42
TPSA37.38
logP4.43
QED0.61
SAscore3.24
Similarity0.55
CCc1ccc(C(=O)N2C[C@@H](c3ccc(F)c(C)c3)C(C)(C)C2)cc1
C22H26FNO
MolWeight339.45
TPSA20.31
logP4.96
QED0.77
SAscore2.75
Similarity0.53
C=Cc1cccc(OC(=O)C2(c3ccc(F)cc3)CCC2(C)C)c1
C21H21FO2
MolWeight324.4
TPSA26.3
logP5.13
QED0.57
SAscore3.12
Similarity0.51
C=Cc1cccc(N2CC(c3ccc(Cl)cc3)C(C)(C)S2(=O)=O)c1
C19H20ClNO2S
MolWeight361.89
TPSA37.38
logP4.7
QED0.79
SAscore3.28
Similarity0.49
O=C(O)c1cccc(C(=O)N2CC(c3cccc(F)c3)C3(CC3)C2)c1
C20H18FNO3
MolWeight339.37
TPSA57.61
logP3.54
QED0.93
SAscore3.26
Similarity0.44
C=Cc1cccc(CN2C[C@H](c3ccc(C)cc3)C[C@H]2C(=O)NC)c1
C22H26N2O
MolWeight334.46
TPSA32.34
logP3.74
QED0.9
SAscore3.08
Similarity0.44
C#Cc1cccc(C(=O)N2CC(c3cccc(F)c3)C(CC=C)C2=O)c1
C22H18FNO2
MolWeight347.39
TPSA37.38
logP3.77
QED0.48
SAscore3.47
Similarity0.36
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)323.41
???
Molecular Refractivity (MR)95.359
???
Volume306
???
Density1.057
???
pKa6.067
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot3
???
nRing3
???
MaxRing6
???
nHet3
???
fChar0
???
nRig19
???
Flexibility0.158
???
Stereo Centers1
???
TPSA20.31
???
logS-5.318
???
logP4.735
???
Medicinal Chemistry
QED0.799
???
SAscore2.854
???
SCscore3.654
???
Fsp30.286
???
NPscore-0.315
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.669
???
MDCK Permeability1.3e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.748%
???
VD3.962
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate--
???
Excretion
CL1.386
???
T1/20.317
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors2.62
???
IGC501.897
???
LC50FM6.41
???
LC50DM9.541
???
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 Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???