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CC
CC
Optimized 10
CCCCCCCCCCCCNC
C13H29N
MolWeight199.23
TPSA12.03
logP5.33
QED0.49
SAscore1.74
Similarity0.05
CCCCCCCCCCCCCCCCOC(O)CNC
C19H41NO2
MolWeight315.31
TPSA41.49
logP5.85
QED0.28
SAscore2.76
Similarity0.03
CCCCCCCCCCCCCCCCCCCCCCCNCC
C25H53N
MolWeight367.42
TPSA12.03
logP10.14
QED0.18
SAscore1.66
Similarity0.03
CCCCCCCCCCCC(=O)O
C12H24O2
MolWeight200.18
TPSA37.3
logP4.78
QED0.54
SAscore1.58
Similarity0.02
CCCCCCCCCCCCCCCCCCCCCCCCNC(C)=O
C26H53NO
MolWeight395.41
TPSA29.1
logP9.86
QED0.17
SAscore1.78
Similarity0.02
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC
C29H58O2
MolWeight438.44
TPSA26.3
logP10.33
QED0.1
SAscore1.89
Similarity0.02
CCCCCCCCCCCCCCC1CC1
C17H34
MolWeight238.27
TPSA0.0
logP7.88
QED0.32
SAscore1.75
Similarity0.02
CCCCCCCCCCCCCCCCC1N=C1N
C18H36N2
MolWeight280.29
TPSA38.38
logP7.06
QED0.39
SAscore2.72
Similarity0.02
CCCCCCCCCCCCCCCCCCCCCCCCc1ccn[nH]1
C27H52N2
MolWeight404.41
TPSA28.68
logP10.26
QED0.18
SAscore2.18
Similarity0.01
CCCCCCCCCCCCCCCCCCCCCCCCCn1cccn1
C28H54N2
MolWeight418.43
TPSA17.82
logP10.13
QED0.15
SAscore2.04
Similarity0.01
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)30.07
???
Molecular Refractivity (MR)11.348
???
Volume45
???
Density0.668
???
pKa10.03
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing0
???
MaxRing0
???
nHet0
???
fChar0
???
nRig0
???
Flexibility???
???
Stereo Centers0
???
TPSA0.0
???
logS-2.582
???
logP1.026
???
Medicinal Chemistry
QED0.373
???
SAscore2.748
???
SCscore1.445
???
Fsp31.0
???
NPscore0.025
???
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 Permeability1.222
???
MDCK Permeability-4.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA++
???
F20%+++
???
F30%+++
???
Distribution
PPB5.421%
???
VD1.249
???
BBB Penetration++
???
Fu73.793%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.489
???
T1/20.614
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.81
???
IGC50-1.708
???
LC50FM3.013
???
LC50DM8.763
???
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---
???