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C=C1C(=O)OC2CC(=C)C3CC(O)C(=C)C3CC12
C=C1C(=O)OC2CC(=C)C3CC(O)C(=C)C3CC12
Optimized 10
C=C1CC2OC(=O)C(=C)C3C=C(Br)C=C3C2CC1O
C15H15BrO3
MolWeight323.19
TPSA46.53
logP2.63
QED0.42
SAscore5.0
Similarity0.49
C=C1CC2OC(=O)C(=C)C2CC(O)C(C(O)C#N)CC1=C
C16H19NO4
MolWeight289.33
TPSA90.55
logP1.24
QED0.43
SAscore5.5
Similarity0.48
C=C1C(O)CCC2OC(=O)C(=C)C(C34C=NN(CC3)C4)CC12
C17H22N2O3
MolWeight302.37
TPSA62.13
logP1.49
QED0.45
SAscore6.15
Similarity0.37
C=C1CC2OC(=C)C(O)C2C(=O)C(C(=C)O)CC1C
C15H20O4
MolWeight264.32
TPSA66.76
logP2.12
QED0.56
SAscore5.2
Similarity0.36
C=C1C=C2C(=C1F)C(=C)CC1C2CC2C(=C)C(=O)CC2C1O
C19H19FO2
MolWeight298.36
TPSA37.3
logP3.42
QED0.7
SAscore5.34
Similarity0.35
C=C1c2nnc(C)n2CC2CC3C(=C)C(=O)OC3C(=C)CCC12
C18H21N3O2
MolWeight311.38
TPSA57.01
logP2.68
QED0.42
SAscore4.72
Similarity0.35
C=C1c2cc(F)c(=O)oc2CC2C(=C)CC(=O)C2CC1O
C16H15FO4
MolWeight290.29
TPSA67.51
logP1.86
QED0.74
SAscore4.65
Similarity0.34
C=C1CC2OC(=O)C(=C)C2C(C)C2=CC3=C(CN=C3O)C12
C17H17NO3
MolWeight283.33
TPSA58.89
logP2.5
QED0.42
SAscore5.25
Similarity0.34
C=C1CC2OC(=O)C(CC)C2C[C@H]2CC(O)[C@@H](C)CC12
C17H26O3
MolWeight278.39
TPSA46.53
logP2.93
QED0.59
SAscore4.75
Similarity0.33
C=C1C(=C)C2CN(C)C(=O)C2CC(O)C(C(=C)O)C1=C
C16H21NO3
MolWeight275.35
TPSA60.77
logP1.81
QED0.72
SAscore4.86
Similarity0.31
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)246.31
???
Molecular Refractivity (MR)67.628
???
Volume230
???
Density1.071
???
pKa7.235
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot0
???
nRing3
???
MaxRing13
???
nHet3
???
fChar0
???
nRig19
???
Flexibility0.0
???
Stereo Centers5
???
TPSA46.53
???
logS-3.444
???
logP1.987
???
Medicinal Chemistry
QED0.404
???
SAscore4.823
???
SCscore2.672
???
Fsp30.533
???
NPscore3.212
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.191
???
MDCK Permeability-3.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB60.935%
???
VD1.028
???
BBB Penetration---
???
Fu41.948%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL1.447
???
T1/20.398
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion+
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.83
???
IGC502.056
???
LC50FM5.484
???
LC50DM9.62
???
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 Rule3 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???