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COc1cc(/C=C2\CCCn3c2nc2c(cnn2C)c3=O)cc(OC)c1OC
COc1cc(/C=C2\CCCn3c2nc2c(cnn2C)c3=O)cc(OC)c1OC
Optimized 10
COC=Cc1cnc2n(c1=O)CCC/C2=C\c1cc(OC)c(OC)c(OC)c1
C21H24N2O5
MolWeight384.43
TPSA71.81
logP3.22
QED0.71
SAscore2.87
Similarity0.65
COc1cc(/C=C2\CCCn3c2nc2c(OC)nccc23)cc(OC)c1C=O
C21H21N3O4
MolWeight379.42
TPSA75.47
logP3.6
QED0.63
SAscore2.87
Similarity0.54
COc1cc(/C=C2\CCCn3c(=O)cnn3CC2=O)cc(OC)c1OC(C)C
C20H25N3O5
MolWeight387.44
TPSA84.58
logP2.3
QED0.73
SAscore3.14
Similarity0.51
COc1cc(/C=C2\CCCn3nc(-c4nncn4C)nc32)cc(C)c1OC(C)C
C21H26N6O2
MolWeight394.48
TPSA79.88
logP3.51
QED0.66
SAscore3.12
Similarity0.42
COc1cc(C=C2CCCn3c2nc2c3c3nn2CC3)ccc1S(C)(=O)=O
C19H20N4O3S
MolWeight384.46
TPSA79.01
logP2.54
QED0.69
SAscore4.23
Similarity0.42
COc1ccc(/C=C2\CCCn3c2nc(=O)c2nc(C)ccc23)c(OC)c1
C21H21N3O3
MolWeight363.42
TPSA66.24
logP3.45
QED0.71
SAscore2.62
Similarity0.42
CCc1nc2n(c1O)CCC/C2=C\c1cc(C(=O)OC)c(OC)c(C2CC2)c1
C22H26N2O4
MolWeight382.46
TPSA73.58
logP4.16
QED0.79
SAscore3.03
Similarity0.4
COc1cc(/C=C2\C=NC3=C(N2)C(=O)N(C)C3=O)cc(OC)c1N1CCCC1
C20H22N4O4
MolWeight382.42
TPSA83.47
logP1.53
QED0.8
SAscore3.27
Similarity0.39
COc1cccc(/C=C2\CCCn3c2nc2c(C)nc(CO)nc23)c1OC(C)=O
C21H22N4O4
MolWeight394.43
TPSA99.36
logP2.9
QED0.54
SAscore2.95
Similarity0.38
CCN=c1c(F)c(OC)nc2n1CCC/C2=C\c1cccc(OCC)c1F
C20H23F2N3O2
MolWeight375.42
TPSA48.64
logP3.82
QED0.8
SAscore3.16
Similarity0.32
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)382.42
???
Molecular Refractivity (MR)105.972
???
Volume339
???
Density1.128
???
pKa5.253
???
Check Acidbase
???
nHA8
???
nHD0
???
nRot4
???
nRing4
???
MaxRing13
???
nHet8
???
fChar0
???
nRig23
???
Flexibility0.174
???
Stereo Centers0
???
TPSA80.4
???
logS-3.89
???
logP2.49
???
Medicinal Chemistry
QED0.69
???
SAscore2.587
???
SCscore4.108
???
Fsp30.35
???
NPscore-0.858
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.896
???
MDCK Permeability-1.4e-06
???
Pgp-inhibitor---
???
Pgp-substrate+
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB76.551%
???
VD0.897
???
BBB Penetration++
???
Fu4.258%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate--
???
CYP3A4 inhibitor-
???
CYP3A4 substrate++
???
Excretion
CL0.642
???
T1/20.418
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.179
???
IGC501.607
???
LC50FM5.111
???
LC50DM7.067
???
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 Rule3 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---
???