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COc1cc(Nc2nccc(N(C)c3ccc4c(C)n[nH]c4c3)n2)cc(OC)c1OC
COc1cc(Nc2nccc(N(C)c3ccc4c(C)n[nH]c4c3)n2)cc(OC)c1OC
Optimized 10
COc1cc(Nc2nccc(N(C)c3ccc4c(C)n[nH]c(=O)c4c3)n2)cc(OC)c1OC
C23H24N6O4
MolWeight448.19
TPSA114.49
logP3.25
QED0.44
SAscore2.71
Similarity0.85
COc1cc(Nc2nccc(N(C)c3ccc4c(C)c(C#N)[nH]c4c3)n2)cc(OC)c1OC
C24H24N6O3
MolWeight444.19
TPSA108.32
logP3.91
QED0.42
SAscore2.88
Similarity0.77
COc1cc(Nc2nccc(N(C)c3cc(=O)n(C)[nH]3)n2)cc(OC)c1OC
C18H22N6O4
MolWeight386.17
TPSA106.53
logP1.77
QED0.64
SAscore2.9
Similarity0.63
COc1cc(Nc2nccc(N(C)C3=CC(C)=NCC3=O)n2)cc(OC)c1OC
C20H23N5O4
MolWeight397.18
TPSA98.17
logP1.93
QED0.76
SAscore3.06
Similarity0.62
COc1cc(Nc2nccc(-c3cc(C)n[nH]3)n2)cc(OC)c1OC
C17H19N5O3
MolWeight341.15
TPSA94.18
logP3.12
QED0.71
SAscore2.53
Similarity0.61
COc1cc(Nc2nccc(N(C)c3ccc4c(C)n[nH]c4c3)n2)cc(-n2ccnc2)c1
C23H22N8O
MolWeight426.19
TPSA96.78
logP3.88
QED0.42
SAscore2.92
Similarity0.6
COc1cc(Nc2nccc(N(C)C3=CC=CC(C)=NNC(C)=CC3)n2)cc(OC)c1OC
C24H30N6O3
MolWeight450.24
TPSA93.13
logP4.39
QED0.64
SAscore3.8
Similarity0.6
COc1cc(Nc2nccc(N(C)C=CC3=CC(C)=NC3=N)n2)cc(OC)c1OC
C21H24N6O3
MolWeight408.19
TPSA104.95
logP3.23
QED0.69
SAscore3.34
Similarity0.58
COc1cc(Nc2nccc(N(C)C3=CCC(C)N=C3C=O)n2)cc(OC)c1OC
C21H25N5O4
MolWeight411.19
TPSA98.17
logP2.49
QED0.66
SAscore3.66
Similarity0.58
COc1cc(Nc2nccc(N(C)C3=CC=N3)n2)cc(OC)c1C
C17H19N5O2
MolWeight325.15
TPSA71.87
logP3.1
QED0.88
SAscore2.86
Similarity0.55
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)420.47
???
Molecular Refractivity (MR)120.306
???
Volume377
???
Density1.115
???
pKa5.979
???
Check Acidbase
???
nHA8
???
nHD2
???
nRot7
???
nRing4
???
MaxRing9
???
nHet9
???
fChar0
???
nRig22
???
Flexibility0.318
???
Stereo Centers0
???
TPSA97.42
???
logS-5.248
???
logP4.199
???
Medicinal Chemistry
QED0.459
???
SAscore2.714
???
SCscore4.69
???
Fsp30.227
???
NPscore-1.005
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.35
???
MDCK Permeability1.3e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB86.058%
???
VD2.048
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL0.998
???
T1/20.779
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.78
???
IGC502.455
???
LC50FM5.637
???
LC50DM7.36
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???