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C1CCC(C2CCC(C3CCC(C4CC4)C3)C2)C1
C1CCC(C2CCC(C3CCC(C4CC4)C3)C2)C1
Optimized 10
C1CCC(C2CCC(C3CCC(C4CC4)C3)CC2)CC1
C20H34
MolWeight274.49
TPSA0.0
logP6.2
QED0.57
SAscore2.68
Similarity0.78
CC1CCCC([C@H]2CC[C@H](C3CCC(C4CCC4)C3)CC2)C1
C22H38
MolWeight302.55
TPSA0.0
logP6.84
QED0.54
SAscore3.31
Similarity0.72
OCCN1CCC(C2CCC(C3CCC(C4CC4)C3)C2)C1
C19H33NO
MolWeight291.48
TPSA23.47
logP3.54
QED0.84
SAscore3.64
Similarity0.63
O=C(O)C1CCC(C2CCCC(C3CCCC3)CC2)C1
C18H30O2
MolWeight278.44
TPSA37.3
logP4.87
QED0.75
SAscore3.29
Similarity0.61
OC1CCC(C2CCC([C@@H]3CCCC(C4CC4)C3)CC2O)CC1
C21H36O2
MolWeight320.52
TPSA40.46
logP4.53
QED0.8
SAscore3.81
Similarity0.61
NC1CCC(C2CCC(C3CCCC3)CC2Cl)CC1
C17H30ClN
MolWeight283.89
TPSA26.02
logP4.72
QED0.73
SAscore3.57
Similarity0.59
O=C(CC1CCC(C2CC2)CC1)C1CC2CCCC2C1
C19H30O
MolWeight274.45
TPSA17.07
logP4.99
QED0.71
SAscore3.31
Similarity0.59
c1ccc(C2CCC(C3CCC(C4CCCCC4)C3)C2)nc1
C21H31N
MolWeight297.49
TPSA12.89
logP5.96
QED0.67
SAscore3.41
Similarity0.55
CC1CCC(CC2CCC(C3CCC(C4CC4)CC3)C2)C1
C21H36
MolWeight288.52
TPSA0.0
logP6.45
QED0.56
SAscore3.57
Similarity0.54
CN1CCC(N2CCCCC(C3CCC(C4CC4)C3)CC2)CC1
C21H38N2
MolWeight318.55
TPSA6.48
logP4.4
QED0.76
SAscore3.23
Similarity0.54
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)246.44
???
Molecular Refractivity (MR)76.344
???
Volume270
???
Density0.913
???
pKa7.17
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot3
???
nRing4
???
MaxRing5
???
nHet0
???
fChar0
???
nRig18
???
Flexibility0.167
???
Stereo Centers4
???
TPSA0.0
???
logS-6.223
???
logP5.419
???
Medicinal Chemistry
QED0.624
???
SAscore3.063
???
SCscore2.608
???
Fsp31.0
???
NPscore0.448
???
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 Permeability1.857
???
MDCK Permeability6.7e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.892%
???
VD11.844
???
BBB Penetration-
???
Fu10.272%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL2.002
???
T1/20.087
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion-
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.366
???
IGC501.931
???
LC50FM5.989
???
LC50DM9.919
???
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---
???