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CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
Optimized 10
CC[C@H](CO)Nc1ccccnc2c(C(C)C)cnn2c(NCc2ccccc2)n1
C23H30N6O
MolWeight406.25
TPSA87.37
logP3.85
QED0.52
SAscore3.5
Similarity0.72
CC[C@H](CO)Nc1nc(NCc2ccccc2)n2nc(C(C)C)c(-c3cccs3)c2n1
C23H28N6OS
MolWeight436.2
TPSA87.37
logP4.55
QED0.35
SAscore3.24
Similarity0.66
CC[C@H](CO)Nc1nc(NCc2ccccc2)nc2ncc(C(C)C)c-2n1
C20H26N6O
MolWeight366.22
TPSA95.85
logP3.87
QED0.56
SAscore3.04
Similarity0.66
CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2c1NC1CC1
C23H32N6O
MolWeight408.26
TPSA86.51
logP4.52
QED0.4
SAscore3.35
Similarity0.66
CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2nc(NC2C=CC=CC2)n(CC)n1
C28H39N9O
MolWeight517.33
TPSA117.22
logP4.65
QED0.29
SAscore4.53
Similarity0.65
CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(Nc3ccc(C)cc3C)c2n1
C24H29N7O
MolWeight431.24
TPSA99.4
logP4.31
QED0.31
SAscore3.08
Similarity0.64
CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c(-n3cccc3)c12
C24H30N6O
MolWeight418.25
TPSA79.41
logP4.23
QED0.37
SAscore3.4
Similarity0.63
CC[C@H](CO)Nc1nc(Nc2ccccc2)n2ncc(C)c2n1
C16H20N6O
MolWeight312.17
TPSA87.37
logP2.69
QED0.65
SAscore2.98
Similarity0.63
CC[C@H](CO)Nc1nc(NCc2ccccc2)n(C)n1
C14H21N5O
MolWeight275.17
TPSA75.0
logP1.62
QED0.72
SAscore2.86
Similarity0.62
CC[C@H](CO)Nc1nc(NCc2ccccc2)n2nc(C(C)C)nc2c1C(C)C
C22H32N6O
MolWeight396.26
TPSA87.37
logP4.4
QED0.5
SAscore3.3
Similarity0.61
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)354.46
???
Molecular Refractivity (MR)103.427
???
Volume338
???
Density1.049
???
pKa6.845
???
Check Acidbase
???
nHA7
???
nHD3
???
nRot8
???
nRing3
???
MaxRing9
???
nHet7
???
fChar0
???
nRig16
???
Flexibility0.5
???
Stereo Centers1
???
TPSA87.37
???
logS-5.088
???
logP3.043
???
Medicinal Chemistry
QED0.576
???
SAscore3.01
???
SCscore4.358
???
Fsp30.421
???
NPscore-1.044
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.625
???
MDCK Permeability-9.8e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.626%
???
VD3.052
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor-
???
CYP2C9 substrate-
???
CYP3A4 inhibitor-
???
CYP3A4 substrate-
???
Excretion
CL0.653
???
T1/20.064
???
Toxicity
hERG Blockers-
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.744
???
IGC502.057
???
LC50FM5.763
???
LC50DM8.359
???
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 Rule2 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---
???