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COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
Optimized 10
COc1ccc(/C=C2\CCCN(C)N=C2c2cccnc2)c(OC)c1
C20H23N3O2
MolWeight337.18
TPSA46.95
logP3.33
QED0.85
SAscore2.65
Similarity0.78
COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)n1
C18H19N3O2
MolWeight309.15
TPSA56.6
logP2.51
QED0.87
SAscore2.77
Similarity0.72
CC[n+]1cccc(C2=NCCC/C2=C\c2ccc(OC)cc2OC)c1
C21H25N2O2+
MolWeight337.19
TPSA34.7
logP3.41
QED0.78
SAscore2.85
Similarity0.72
COc1ccc(/C=C2\CCCN=C2S(=O)(=O)Nc2cccnc2)c(OC)c1
C19H21N3O4S
MolWeight387.13
TPSA89.88
logP2.6
QED0.85
SAscore2.75
Similarity0.69
COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1C1=CNCCN1
C23H26N4O2
MolWeight390.21
TPSA67.77
logP1.88
QED0.82
SAscore3.26
Similarity0.63
COc1ccc(/C=C2\CCCN=C2C(O)=Nc2cccnc2-c2cccnc2)c(OC)c1
C25H24N4O3
MolWeight428.18
TPSA89.19
logP4.42
QED0.44
SAscore3.04
Similarity0.63
COc1ccc(/C=C2\CCCN=C2c2cccnc2S(=O)(=O)N2CC2)c(OC)c1
C21H23N3O4S
MolWeight413.14
TPSA80.86
logP2.52
QED0.68
SAscore2.77
Similarity0.62
COc1ccc(/C=C2\CCCN=C2C2=CC=CN=C(O)C2)c(OC)c1
C20H22N2O3
MolWeight338.16
TPSA63.41
logP3.38
QED0.9
SAscore3.31
Similarity0.62
COc1ccc(/C=C2\CCCN=C2c2cc3cnc2CC3)c(OC)c1
C21H22N2O2
MolWeight334.17
TPSA43.71
logP3.42
QED0.85
SAscore3.67
Similarity0.61
COc1ccc(/C=C2\CCCN=C2c2ccc(-c3cccnc3O)cc2O)c(OC)c1
C25H24N2O4
MolWeight416.17
TPSA84.17
logP4.46
QED0.62
SAscore2.89
Similarity0.61
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)308.38
???
Molecular Refractivity (MR)92.398
???
Volume290
???
Density1.063
???
pKa4.909
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot4
???
nRing3
???
MaxRing6
???
nHet4
???
fChar0
???
nRig19
???
Flexibility0.211
???
Stereo Centers0
???
TPSA43.71
???
logS-4.651
???
logP3.765
???
Medicinal Chemistry
QED0.863
???
SAscore2.426
???
SCscore3.062
???
Fsp30.263
???
NPscore-0.495
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.345
???
MDCK Permeability3.9e-05
???
Pgp-inhibitor+
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB80.443%
???
VD2.878
???
BBB Penetration+++
???
Fu36.286%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate--
???
Excretion
CL1.202
???
T1/20.041
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.613
???
IGC501.714
???
LC50FM5.215
???
LC50DM8.822
???
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---
???