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C1CC1C1CC1.C1CCCCCC1.CCC
C1CC1C1CC1.C1CCCCCC1.CCC
Optimized 10
OC1CCCCCCC1C1CCC(C2CCCCC2)CC1
C20H36O
MolWeight292.51
TPSA20.23
logP5.7
QED0.69
SAscore2.92
Similarity0.46
C1CCCN(CCCC2CCCC(C3CC3)C2)CC1
C18H33N
MolWeight263.47
TPSA3.24
logP4.86
QED0.69
SAscore2.81
Similarity0.41
O=C(CC1CCCCC1)C1(C2CC2)CCCCCC1
C18H30O
MolWeight262.44
TPSA17.07
logP5.28
QED0.63
SAscore2.52
Similarity0.4
COCC1CCCCCCCCC(C2CC3C[C@@H]3C2)C1
C19H34O
MolWeight278.48
TPSA9.23
logP5.44
QED0.67
SAscore3.97
Similarity0.4
C1CCCC2CC2(C2CCC(C3CC4(CC4)C3)CC2)CCC1
C22H36
MolWeight300.53
TPSA0.0
logP6.73
QED0.53
SAscore4.44
Similarity0.39
O=C(OCCC1CCCCC1)C1CCC(C2CCCC2)CC1
C20H34O2
MolWeight306.49
TPSA26.3
logP5.5
QED0.63
SAscore2.23
Similarity0.38
CCCCNC1CC(C2CC2)CCC1C1CCCCC1
C19H35N
MolWeight277.5
TPSA12.03
logP5.15
QED0.66
SAscore3.27
Similarity0.38
CCCC1CCCC(C2CCC(N3CCCC3)CC2)C1
C19H35N
MolWeight277.5
TPSA3.24
logP5.25
QED0.68
SAscore2.96
Similarity0.38
CC1CCC(C2CC2)CCC1OC(=O)CCC1CCCCC1
C20H34O2
MolWeight306.49
TPSA26.3
logP5.5
QED0.49
SAscore3.24
Similarity0.38
CC(C)C1CCC(C2CCN(C(=O)C3CCCCC3)CC2)CC1
C21H37NO
MolWeight319.53
TPSA20.31
logP5.27
QED0.69
SAscore2.23
Similarity0.36
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)224.43
???
Molecular Refractivity (MR)73.732
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Volume135
???
Density1.662
???
pKa6.537
???
Check Acidbase
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nHA0
???
nHD0
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nRot1
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nRing3
???
MaxRing7
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nHet0
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fChar0
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nRig13
???
Flexibility0.077
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Stereo Centers0
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TPSA0.0
???
logS-7.584
???
logP5.953
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Medicinal Chemistry
QED0.482
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SAscore1.599
???
SCscore2.121
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Fsp31.0
???
NPscore0.206
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
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Golden TriangleAccepted
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PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.751
???
MDCK Permeability1.7e-06
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Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB76.057%
???
VD24.325
???
BBB Penetration--
???
Fu24.909%
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Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
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CYP3A4 substrate-
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Excretion
CL1.948
???
T1/20.047
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI+++
???
AMES Toxicity---
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FDAMDD++
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Skin Sensitization+
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Carcinogencity+
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Eye Corrosion+++
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Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.144
???
IGC502.262
???
LC50FM5.936
???
LC50DM8.991
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
???
NR-Aromatase---
???
NR-ER---
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NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE---
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP---
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
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Genotoxic Carcinogenicity Rule0 alert(s)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???