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c1ccc(C2CC3CCCCC4CCCCCCC4C3C2)cc1
c1ccc(C2CC3CCCCC4CCCCCCC4C3C2)cc1
Optimized 10
c1ccc(C2CC3CCCCCC3C23CC2CCCCCCC2C3)cc1
C26H38
MolWeight350.59
TPSA0.0
logP7.74
QED0.49
SAscore4.19
Similarity0.62
C[C@@]12CCC3CCCCC3C1[C@H]1CCCCC1CCC(c1ccccc1)C2
C27H40
MolWeight364.62
TPSA0.0
logP7.98
QED0.47
SAscore3.95
Similarity0.6
c1ccc2c(c1)CCC1CCCCCCCCC3CCCCC3C21
C24H36
MolWeight324.55
TPSA0.0
logP7.27
QED0.47
SAscore3.69
Similarity0.57
c1cc2cc(c1)[C@@H]1CCCCCCC1CC2CC1CCC2CCCCC21
C26H38
MolWeight350.59
TPSA0.0
logP7.83
QED0.51
SAscore4.71
Similarity0.55
Cc1ccccc1C1CCC2CCCC(C3CCCCCCCN3)C2C1
C25H39N
MolWeight353.59
TPSA12.03
logP6.61
QED0.63
SAscore4.07
Similarity0.54
c1ccc(C2CCCC3CCN(CCC4CCCCCCCC4)CC32)cc1
C26H41N
MolWeight367.62
TPSA3.24
logP7.03
QED0.55
SAscore3.55
Similarity0.52
O=C(O)C1CC23CCCC4CCCCCC4C2C(c2ccccc2)C1C3
C24H32O2
MolWeight352.52
TPSA37.3
logP5.88
QED0.72
SAscore5.26
Similarity0.51
c1ccc([C@@H]2CCCCC3CCCCC4(CCCCC4)C[C@H]3N2)cc1
C24H37N
MolWeight339.57
TPSA12.03
logP6.79
QED0.59
SAscore3.88
Similarity0.5
N#Cc1ccccc1C1CC2CCCCCC3CCCCCC3C21N
C23H32N2
MolWeight336.52
TPSA49.81
logP5.52
QED0.73
SAscore4.37
Similarity0.48
CCCCC1CCCCC2CCC(c3ccccc3)CC(CC)CC12
C25H40
MolWeight340.6
TPSA0.0
logP7.98
QED0.51
SAscore3.48
Similarity0.48
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)310.52
???
Molecular Refractivity (MR)98.547
???
Volume326
???
Density0.953
???
pKa6.267
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing4
???
MaxRing17
???
nHet0
???
fChar0
???
nRig25
???
Flexibility0.04
???
Stereo Centers5
???
TPSA0.0
???
logS-6.053
???
logP6.957
???
Medicinal Chemistry
QED0.526
???
SAscore3.344
???
SCscore3.007
???
Fsp30.739
???
NPscore0.66
???
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 Permeability1.879
???
MDCK Permeability2.4e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB100.000%
???
VD14.584
???
BBB Penetration+
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate-
???
Excretion
CL1.919
???
T1/20.229
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors2.831
???
IGC501.828
???
LC50FM6.644
???
LC50DM8.825
???
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---
???