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CNC(C)/C(COC)=C(\C)c1ccc2c(c1)OCCN2
CNC(C)/C(COC)=C(\C)c1ccc2c(c1)OCCN2
Optimized 10
CNC(C)/C(COC(C)C)=C(/C)c1ccc2c(c1)OCCN2
C18H28N2O2
MolWeight304.22
TPSA42.52
logP2.72
QED0.85
SAscore3.54
Similarity0.8
CNC(C)/C(COC)=C(\C)c1ccc2c(c1)OCC2
C16H23NO2
MolWeight261.17
TPSA30.49
logP2.53
QED0.88
SAscore3.33
Similarity0.73
CNC(C)/C(COC)=C(\C)c1ccc2c(c1)OCCN2c1ccc2c(c1)OCCN2
C24H31N3O3
MolWeight409.24
TPSA54.99
logP3.75
QED0.75
SAscore3.56
Similarity0.65
CNC(C)/C(COC)=C(/C)c1ccc2c(c1)OCCN2C1NCCO1
C19H29N3O3
MolWeight347.22
TPSA54.99
logP1.61
QED0.82
SAscore4.16
Similarity0.61
CNC(C)/C(COC)=C(\C)c1ccc2c(c1)OCCN2c1ccc2c(c1)OCN2
C23H29N3O3
MolWeight395.22
TPSA54.99
logP3.88
QED0.77
SAscore3.67
Similarity0.6
CNC(C)/C(COC)=C(\C)c1cc2c3c(c1)OCCNC3C=C2
C19H26N2O2
MolWeight314.2
TPSA42.52
logP2.92
QED0.88
SAscore4.3
Similarity0.59
CCOc1cccc(/C(C)=C(\COC)C(C)NC)c1-c1ccc2c(c1)OCCN2
C24H32N2O3
MolWeight396.24
TPSA51.75
logP3.81
QED0.68
SAscore3.44
Similarity0.59
CNC(C)/C(COC)=C(\C)c1ccc2c(c1)OCCN2C(C)C1=CC(=O)N1
C21H29N3O3
MolWeight371.22
TPSA62.83
logP2.12
QED0.77
SAscore4.12
Similarity0.57
C=CN1C(=O)COc2cc(/C(C)=C(/COC)C(C)NC)ccc21
C18H24N2O3
MolWeight316.18
TPSA50.8
logP2.2
QED0.88
SAscore3.83
Similarity0.57
CNC(C)/C(COC)=C(\C)c1ccc2c(c1)OCCN2C(C)c1ccc2c(c1)OCN2
C25H33N3O3
MolWeight423.25
TPSA54.99
logP4.12
QED0.69
SAscore4.03
Similarity0.57
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)276.38
???
Molecular Refractivity (MR)83.418
???
Volume273
???
Density1.012
???
pKa7.959
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot5
???
nRing2
???
MaxRing10
???
nHet4
???
fChar0
???
nRig12
???
Flexibility0.417
???
Stereo Centers1
???
TPSA42.52
???
logS-2.875
???
logP2.519
???
Medicinal Chemistry
QED0.867
???
SAscore3.489
???
SCscore3.688
???
Fsp30.5
???
NPscore-0.096
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.368
???
MDCK Permeability6.0e-06
???
Pgp-inhibitor++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB64.094%
???
VD3.004
???
BBB Penetration+++
???
Fu56.794%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+
???
Excretion
CL1.862
???
T1/20.103
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.1
???
IGC501.145
???
LC50FM4.741
???
LC50DM10.372
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???