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C=[C+2](C)(C)(C)CCC
C=[C+2](C)(C)(C)CCC
Optimized 10
C=C(C)[N+](C)(C)CCCCOCCC
C12H26NO+
MolWeight200.35
TPSA9.23
logP2.8
QED0.43
SAscore3.11
Similarity0.19
CCCCC(C)(C)C1CCC1(C)C
C13H26
MolWeight182.35
TPSA0.0
logP4.64
QED0.59
SAscore3.34
Similarity0.18
C=C(C)C1C=CC=C(C)C(CCC)C1
C14H22
MolWeight190.33
TPSA0.0
logP4.5
QED0.57
SAscore4.13
Similarity0.16
CCCc1ccccc1C[N+](C)(C)CC
C14H24N+
MolWeight206.35
TPSA0.0
logP3.23
QED0.65
SAscore2.44
Similarity0.15
CCCCCC(C)N(C)C1=C(C)C=CC1
C14H25N
MolWeight207.36
TPSA3.24
logP4.12
QED0.59
SAscore3.52
Similarity0.15
C=C(C)CCCCC1=CC=CC(C)(C)N1CCC
C17H29N
MolWeight247.43
TPSA3.24
logP5.07
QED0.45
SAscore3.29
Similarity0.15
CCCCC(C)(C)C(=O)c1cnccc1C
C14H21NO
MolWeight219.33
TPSA29.96
logP3.79
QED0.7
SAscore2.37
Similarity0.15
CCCC(C)c1cc(C(=O)N(C)C(C)C)no1
C13H22N2O2
MolWeight238.33
TPSA46.34
logP3.06
QED0.79
SAscore3.1
Similarity0.14
C=C(C)[C@@H](C1CCN(CC)CC1)[N+](C)(C)CC
C15H31N2+
MolWeight239.43
TPSA3.24
logP2.76
QED0.53
SAscore3.69
Similarity0.14
CCCN(C)CC1CCCCC1[C@@H](N)C(C)C
C15H32N2
MolWeight240.43
TPSA29.26
logP3.12
QED0.77
SAscore3.68
Similarity0.14
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)114.23
???
Molecular Refractivity (MR)39.99
???
Volume138
???
Density0.828
???
pKa8.937
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing0
???
MaxRing0
???
nHet0
???
fChar2
???
nRig1
???
Flexibility1.0
???
Stereo Centers0
???
TPSA0.0
???
logS-4.287
???
logP3.234
???
Medicinal Chemistry
QED0.459
???
SAscore5.508
???
SCscore1.82
???
Fsp30.75
???
NPscore0.1
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.88
???
MDCK Permeability-4.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA-
???
F20%+++
???
F30%+++
???
Distribution
PPB66.962%
???
VD3.581
???
BBB Penetration+
???
Fu53.003%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL3.083
???
T1/20.196
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity++
???
Eye Corrosion++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.836
???
IGC500.894
???
LC50FM4.344
???
LC50DM8.542
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???