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CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1
CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1
Optimized 10
CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3c(=O)[nH]2)CC1
C22H25N5O3
MolWeight407.2
TPSA90.56
logP2.34
QED0.67
SAscore2.41
Similarity0.84
CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]c2=N)CC1
C22H26N6O2
MolWeight406.21
TPSA97.34
logP2.25
QED0.6
SAscore2.65
Similarity0.84
CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1O
C21H25N5O3
MolWeight395.2
TPSA93.72
logP2.21
QED0.61
SAscore3.16
Similarity0.76
CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)[C@@H]2C[C@@H]2C1
C23H27N5O2
MolWeight405.22
TPSA73.49
logP2.94
QED0.68
SAscore3.32
Similarity0.75
CCn1ccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1
C19H23N5O2
MolWeight353.19
TPSA66.39
logP2.47
QED0.78
SAscore2.4
Similarity0.68
CCNc1cccnc1N1CCN(C(=O)C2=Cc3cc(OC)ccc3S2(=O)=O)CC1
C21H24N4O4S
MolWeight428.15
TPSA91.84
logP1.74
QED0.78
SAscore2.78
Similarity0.68
CCNc1cccnc1N1CCN(C(=O)C2=Cc3cc(OC)ccc3[C@H]3C[C@H]23)CC1
C24H28N4O2
MolWeight404.22
TPSA57.7
logP2.68
QED0.83
SAscore3.45
Similarity0.66
CCNc1cccnc1N1CCN(C(=O)c2cc3c(ccc4nnn(C)c43)[nH]2)CC1
C21H24N8O
MolWeight404.21
TPSA94.97
logP2.19
QED0.54
SAscore2.77
Similarity0.66
CCNc1cccnc1N1CCN(C(=O)c2cc(OC)n[nH]2)CC1
C16H22N6O2
MolWeight330.18
TPSA86.38
logP1.25
QED0.86
SAscore2.5
Similarity0.65
CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3n(CCOC)c2=O)CC1
C25H31N5O4
MolWeight465.24
TPSA88.93
logP2.18
QED0.55
SAscore2.5
Similarity0.65
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)379.46
???
Molecular Refractivity (MR)111.368
???
Volume350
???
Density1.084
???
pKa6.067
???
Check Acidbase
???
nHA5
???
nHD2
???
nRot5
???
nRing4
???
MaxRing9
???
nHet7
???
fChar0
???
nRig23
???
Flexibility0.217
???
Stereo Centers0
???
TPSA73.49
???
logS-4.284
???
logP2.966
???
Medicinal Chemistry
QED0.713
???
SAscore2.309
???
SCscore3.779
???
Fsp30.333
???
NPscore-1.503
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.97
???
MDCK Permeability-1.5e-06
???
Pgp-inhibitor++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB92.941%
???
VD1.598
???
BBB Penetration++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+
???
Excretion
CL0.648
???
T1/20.126
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.801
???
IGC501.408
???
LC50FM4.923
???
LC50DM7.108
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 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---
???