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Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
Optimized 10
Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](O)c3ccccc3)c2c1
C25H25N5O2
MolWeight427.2
TPSA88.99
logP3.42
QED0.45
SAscore3.58
Similarity0.75
Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](C)C3CCOC3)c2c1
C24H29N5O2
MolWeight419.23
TPSA77.99
logP4.03
QED0.54
SAscore4.04
Similarity0.68
Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(-c3ccccc3)c2c1
C24H23N5O
MolWeight397.19
TPSA68.76
logP3.8
QED0.49
SAscore2.83
Similarity0.68
Cc1nnn(C)c1C1=CN=Cc2ccc(C(C)(C)O)cc2N([C@H](c2ccccc2)C2CCOCC2)C1
C29H35N5O2
MolWeight485.28
TPSA75.77
logP4.59
QED0.56
SAscore3.93
Similarity0.65
Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](CO)C3CCC3)c2c1
C24H29N5O2
MolWeight419.23
TPSA88.99
logP3.66
QED0.51
SAscore3.77
Similarity0.63
Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H]3CCCCOC3)c2c1
C24H29N5O2
MolWeight419.23
TPSA77.99
logP4.09
QED0.54
SAscore3.59
Similarity0.59
Cc1nnn(C)c1C=CN=C1CN([C@H](c2ccccc2)C2CCOCC2)c2cc(C(C)(C)O)ccc21
C29H35N5O2
MolWeight485.28
TPSA75.77
logP4.47
QED0.54
SAscore4.04
Similarity0.57
Cc1nnn(C)c1C1=CN=Cc2ccc(C(C)(C)O)cc2N([C@H](c2ccccc2)C2CCC2)C1
C28H33N5O
MolWeight455.27
TPSA66.54
logP5.11
QED0.58
SAscore3.86
Similarity0.57
Cn1nnc2c1C=CN=Cc1ccc(C(C)(C)O)cc1N([C@H](c1ccccc1)C1CCOCC1)C2
C28H33N5O2
MolWeight471.26
TPSA75.77
logP4.38
QED0.6
SAscore4.38
Similarity0.56
Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(CCCO)c2c1
C21H25N5O2
MolWeight379.2
TPSA88.99
logP3.01
QED0.56
SAscore3.02
Similarity0.52
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)495.63
???
Molecular Refractivity (MR)145.342
???
Volume457
???
Density1.085
???
pKa4.569
???
Check Acidbase
???
nHA7
???
nHD1
???
nRot5
???
nRing6
???
MaxRing13
???
nHet7
???
fChar0
???
nRig32
???
Flexibility0.156
???
Stereo Centers1
???
TPSA77.99
???
logS-6.483
???
logP5.537
???
Medicinal Chemistry
QED0.347
???
SAscore3.681
???
SCscore4.924
???
Fsp30.367
???
NPscore-0.434
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.482
???
MDCK Permeability9.0e-06
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.74
???
BBB Penetration--
???
Fu41.895%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate++
???
Excretion
CL1.595
???
T1/20.996
???
Toxicity
hERG Blockers-
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.912
???
IGC502.085
???
LC50FM6.276
???
LC50DM7.538
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+
???
HIV inhibitor---
???