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COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O
COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O
Optimized 10
COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(c3ccccc3)CC1)cn2C
C24H25N7O3
MolWeight459.2
TPSA98.38
logP1.89
QED0.33
SAscore2.89
Similarity0.64
COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCCC1)cn2-c1ccccc1
C23H22N6O3
MolWeight430.18
TPSA95.14
logP2.19
QED0.36
SAscore2.89
Similarity0.6
COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCCC1)cn2CO
C18H20N6O4
MolWeight384.15
TPSA115.37
logP0.38
QED0.51
SAscore3.14
Similarity0.55
COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)O)C1)cn2C
C18H19N7O5
MolWeight413.14
TPSA135.68
logP0.05
QED0.48
SAscore3.27
Similarity0.55
COc1cnc(-n2cnc(C)n2)c2c1C(C(=O)N1CCN(c3ccccc3)CC1)=C2
C22H22N6O2
MolWeight402.18
TPSA76.38
logP2.21
QED0.67
SAscore2.87
Similarity0.51
CCn1cc(C(=O)C(=O)n2cccc2)c2c(OC)cnc(-n3cnc(C)n3)c21
C19H18N6O3
MolWeight378.14
TPSA96.83
logP1.44
QED0.39
SAscore3.29
Similarity0.5
COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C3CC3)C1)c1ccccn12
C23H23N7O3
MolWeight445.19
TPSA97.86
logP1.72
QED0.34
SAscore3.31
Similarity0.48
COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4ccccc4C3)c12
C22H20N6O3
MolWeight416.16
TPSA106.0
logP2.03
QED0.4
SAscore2.91
Similarity0.48
COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)c1ccccc1)c1n2CCO1
C20H17N5O3
MolWeight375.13
TPSA84.06
logP2.12
QED0.51
SAscore3.06
Similarity0.47
COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CC=CCC1)cn2C1CC1
C21H22N6O3
MolWeight406.18
TPSA95.14
logP1.59
QED0.37
SAscore3.34
Similarity0.47
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)583.5
???
Molecular Refractivity (MR)142.324
???
Volume483
???
Density1.208
???
pKa3.815
???
Check Acidacid
???
nHA11
???
nHD2
???
nRot8
???
nRing5
???
MaxRing9
???
nHet16
???
fChar0
???
nRig31
???
Flexibility0.258
???
Stereo Centers0
???
TPSA182.21
???
logS-3.495
???
logP1.168
???
Medicinal Chemistry
QED0.173
???
SAscore3.223
???
SCscore4.777
???
Fsp30.28
???
NPscore-0.797
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.266
???
MDCK Permeability-4.4e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA-
???
F20%+++
???
F30%+++
???
Distribution
PPB72.132%
???
VD0.41
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate--
???
Excretion
CL1.431
???
T1/20.786
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.036
???
IGC501.743
???
LC50FM4.999
???
LC50DM4.964
???
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 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???