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C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@@H]1C[C@@H](F)C2=O
C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@@H]1C[C@@H](F)C2=O
Optimized 10
C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@@H]1C[C@@H](F)CC2=O
C20H29FO
MolWeight304.22
TPSA17.07
logP4.84
QED0.56
SAscore4.3
Similarity0.78
C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@@H]1C[C@@H](F)C(=O)N2
C19H28FNO
MolWeight305.22
TPSA29.1
logP3.63
QED0.67
SAscore4.49
Similarity0.75
C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@@H]1C[C@@H](F)C(=O)OC2
C20H29FO2
MolWeight320.22
TPSA26.3
logP4.25
QED0.47
SAscore4.45
Similarity0.72
C[C@]12CCCCC1=CC[C@@H]1[C@H](CC[C@]3(C)C(=O)[C@H](F)C[C@@H]13)NC2=O
C20H28FNO2
MolWeight333.21
TPSA46.17
logP2.84
QED0.69
SAscore4.73
Similarity0.68
C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@@H]1C[C@@H](F)c1ccccc1C2=O
C25H31FO
MolWeight366.24
TPSA17.07
logP6.17
QED0.46
SAscore4.17
Similarity0.68
C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C(=O)N3CC3)[C@@H]1C[C@@H](F)C2=O
C21H28FNO2
MolWeight345.21
TPSA37.15
logP3.25
QED0.54
SAscore4.46
Similarity0.68
CC1(C)[C@H](F)C[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@@]21C
C21H33F
MolWeight304.26
TPSA0.0
logP6.68
QED0.46
SAscore4.37
Similarity0.64
CN1C[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C(=O)C1=O
C20H29NO2
MolWeight315.22
TPSA37.38
logP3.73
QED0.51
SAscore4.18
Similarity0.64
C[C@]12CC[C@H]3[C@@H](CC=Cc4c5cccc4[C@]3(C)CCCC5)[C@@H]1C[C@@H](F)C2=O
C25H31FO
MolWeight366.24
TPSA17.07
logP4.79
QED0.55
SAscore5.3
Similarity0.62
C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43Cc3ccccn3)[C@@H]1C[C@@H](F)C2=O
C24H30FNO
MolWeight367.23
TPSA29.96
logP4.8
QED0.65
SAscore4.38
Similarity0.61
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)290.42
???
Molecular Refractivity (MR)81.606
???
Volume282
???
Density1.03
???
pKa7.462
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing4
???
MaxRing17
???
nHet2
???
fChar0
???
nRig21
???
Flexibility0.0
???
Stereo Centers6
???
TPSA17.07
???
logS-4.75
???
logP4.856
???
Medicinal Chemistry
QED0.582
???
SAscore4.178
???
SCscore2.83
???
Fsp30.842
???
NPscore1.945
???
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 Permeability1.553
???
MDCK Permeability-5.6e-07
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+
???
F30%+
???
Distribution
PPB92.085%
???
VD2.256
???
BBB Penetration--
???
Fu16.781%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate-
???
CYP3A4 inhibitor-
???
CYP3A4 substrate-
???
Excretion
CL1.919
???
T1/20.952
???
Toxicity
hERG Blockers--
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors2.072
???
IGC501.667
???
LC50FM5.439
???
LC50DM10.207
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???