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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
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)224.43
???
Molecular Refractivity (MR)73.732
???
Volume135
???
Density1.662
???
pKa6.537
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing3
???
MaxRing7
???
nHet0
???
fChar0
???
nRig13
???
Flexibility0.077
???
Stereo Centers0
???
TPSA0.0
???
logS-7.584
???
logP5.953
???
Medicinal Chemistry
QED0.482
???
SAscore1.599
???
SCscore2.121
???
Fsp31.0
???
NPscore0.206
???
Lipinski RuleRejected
???
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 Permeability1.751
???
MDCK Permeability1.7e-06
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB76.057%
???
VD24.325
???
BBB Penetration--
???
Fu24.909%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.948
???
T1/20.047
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
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---
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???