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CCC/C=C\C=C\CCCCCCCCCO
CCC/C=C\C=C\CCCCCCCCCO
Optimized 10
CCC/C=C\C=C\CCCCCCCCCNCCO
C18H35NO
MolWeight281.27
TPSA32.26
logP5.6
QED0.34
SAscore2.51
Similarity0.78
CCC/C=C\C=C\CCCCCCCCNCCCCCCO
C21H41NO
MolWeight323.32
TPSA32.26
logP6.39
QED0.25
SAscore2.5
Similarity0.73
CCC/C=C\C=C\CCCCCCCCCN1CCOCC1
C20H37NO
MolWeight307.29
TPSA12.47
logP6.57
QED0.34
SAscore2.42
Similarity0.63
CCC/C=C\C=C\CCCCCCCCCOOC1(O)CCNC1
C20H37NO3
MolWeight339.28
TPSA50.72
logP4.5
QED0.15
SAscore3.75
Similarity0.61
CCC/C=C\C=C\CCCCCCC1CCOC1CCNCCO
C21H39NO2
MolWeight337.3
TPSA41.49
logP4.82
QED0.34
SAscore3.75
Similarity0.53
CCC/C=C\C=C\CC1CCCCCCCN1CCCCCCCO
C23H43NO
MolWeight349.33
TPSA23.47
logP6.62
QED0.33
SAscore3.5
Similarity0.49
CCC/C=C\C=C\CCCCCCCCCNC1CCCCCNCCC=CC1OCCO
C29H54N2O2
MolWeight462.42
TPSA53.52
logP6.33
QED0.13
SAscore4.28
Similarity0.47
CCC/C=C\C=C\CCCCCCCCCOCCC/C=C\C/C=C/CCCC1CCNCC1
C32H57NO
MolWeight471.44
TPSA21.26
logP9.02
QED0.09
SAscore3.07
Similarity0.42
CCC/C=C\C=C\CCCCC1CCCCN1CC(=O)OCO
C19H33NO3
MolWeight323.25
TPSA49.77
logP3.81
QED0.27
SAscore3.29
Similarity0.4
CCC/C=C\C=C\CCCCC1CCCCC1/C=C/C=C\CO
C22H36O
MolWeight316.28
TPSA20.23
logP6.52
QED0.35
SAscore3.87
Similarity0.38
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)238.41
???
Molecular Refractivity (MR)77.21
???
Volume274
???
Density0.87
???
pKa9.213
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot12
???
nRing0
???
MaxRing0
???
nHet1
???
fChar0
???
nRig2
???
Flexibility6.0
???
Stereo Centers0
???
TPSA20.23
???
logS-4.795
???
logP5.012
???
Medicinal Chemistry
QED0.374
???
SAscore2.422
???
SCscore2.797
???
Fsp30.75
???
NPscore1.358
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.924
???
MDCK Permeability3.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB95.115%
???
VD6.796
???
BBB Penetration--
???
Fu42.390%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate-
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.604
???
T1/20.117
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD--
???
Skin Sensitization+++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.312
???
IGC502.361
???
LC50FM5.882
???
LC50DM8.839
???
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 Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???