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C1CCC(C2CCC(C3CCC(C4CCC(C5CCCC5)C4)C3)C2)C1
C1CCC(C2CCC(C3CCC(C4CCC(C5CCCC5)C4)C3)C2)C1
Optimized 10
O=C(O)[C@@H]1CCC(C2CCC(C3CCC(C4CCCCC4)C3)C2)C1
C22H36O2
MolWeight332.53
TPSA37.3
logP5.9
QED0.7
SAscore3.72
Similarity0.67
C1CCCC(C2CCC(C3CCCN3C3CCC(C4CC4)C3)CC2)CC1
C25H43N
MolWeight357.63
TPSA3.24
logP6.81
QED0.5
SAscore3.43
Similarity0.6
C1CCC(C2CCC(CC3CCC(C4CCC(C5CC5)CC4)CC3)C2)C1
C26H44
MolWeight356.64
TPSA0.0
logP8.01
QED0.47
SAscore3.04
Similarity0.6
O=S1(=O)CCCC1C1CCC(C2CCC(C3CCCC3)C2)CC1
C20H34O2S
MolWeight338.56
TPSA34.14
logP4.98
QED0.73
SAscore3.81
Similarity0.6
CC1CCC(C2CCC(C3CCCC(C4CCC(F)(F)CC4)C3)C2)CC1
C24H40F2
MolWeight366.58
TPSA0.0
logP7.86
QED0.48
SAscore3.77
Similarity0.58
c1n[nH]cc1CC1CCC(C2CCC([C@@H]3CC[C@H](C4CCCC4)C3)CC2)C1
C25H40N2
MolWeight368.61
TPSA28.68
logP6.78
QED0.61
SAscore3.81
Similarity0.58
OC(=NCCC1CCC(C2CCC(C3CCCC3)C2)CC1)C1CCCC1
C24H41NO
MolWeight359.6
TPSA32.59
logP6.94
QED0.4
SAscore3.5
Similarity0.57
CC1(C)CCCC1C1CCC(C2CCC(C3CCC(C4CC4)CC3)C2)CC1
C27H46
MolWeight370.67
TPSA0.0
logP8.25
QED0.47
SAscore3.45
Similarity0.55
C[C@H]1CCCC[C@H]1C(=O)N1CCC(C2CCC(C3CCCCC3)C2)CC1
C24H41NO
MolWeight359.6
TPSA20.31
logP6.05
QED0.6
SAscore3.47
Similarity0.53
C1CCC(C2CCN(C3CCC(C4CC5CCC4CC5)CC3)CC2)C1
C24H41N
MolWeight343.6
TPSA3.24
logP6.27
QED0.58
SAscore3.71
Similarity0.52
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)342.61
???
Molecular Refractivity (MR)106.409
???
Volume372
???
Density0.921
???
pKa5.439
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot4
???
nRing5
???
MaxRing5
???
nHet0
???
fChar0
???
nRig25
???
Flexibility0.16
???
Stereo Centers6
???
TPSA0.0
???
logS-7.76
???
logP7.616
???
Medicinal Chemistry
QED0.493
???
SAscore3.242
???
SCscore2.608
???
Fsp31.0
???
NPscore0.322
???
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 Permeability1.524
???
MDCK Permeability1.0e-05
???
Pgp-inhibitor-
???
Pgp-substrate---
???
HIA+++
???
F20%--
???
F30%---
???
Distribution
PPB91.740%
???
VD17.281
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.479
???
T1/20.356
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI--
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity---
???
Eye Corrosion--
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.202
???
IGC501.911
???
LC50FM6.955
???
LC50DM8.998
???
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-
???