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CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)[C@H](c1ccccc1)CC2
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)[C@H](c1ccccc1)CC2
Optimized 10
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)[C@H](c1ccccc1)CCC2
C26H33N5O
MolWeight431.27
TPSA90.29
logP4.67
QED0.52
SAscore3.08
Similarity0.93
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)[C@H](c1ccccc1)C2
C24H29N5O
MolWeight403.24
TPSA90.29
logP3.76
QED0.58
SAscore3.07
Similarity0.88
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)[C@H](c1ccccc1)CCC2=O
C26H31N5O2
MolWeight445.25
TPSA107.36
logP4.42
QED0.52
SAscore3.19
Similarity0.85
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCCN)[C@H](c1ccccc1)CC2
C25H32N6
MolWeight416.27
TPSA107.08
logP4.24
QED0.5
SAscore3.11
Similarity0.84
CCn1c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)[C@H](c1ccccc1)CC2
C24H31N5O
MolWeight405.25
TPSA82.33
logP4.43
QED0.57
SAscore3.19
Similarity0.73
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)[C@H](c1ccccc1)N(CCON)C2
C26H35N7O2
MolWeight477.29
TPSA128.78
logP3.46
QED0.3
SAscore3.51
Similarity0.72
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)[C@H](c1ccccc1)C(=O)N2
C24H28N6O2
MolWeight432.23
TPSA119.39
logP3.95
QED0.49
SAscore3.16
Similarity0.71
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)[C@H](O)CC2
C19H27N5O2
MolWeight357.22
TPSA110.52
logP2.03
QED0.68
SAscore3.28
Similarity0.71
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)[C@H](c1ccccc1)N(C)C2=O
C25H30N6O2
MolWeight446.24
TPSA110.6
logP4.01
QED0.53
SAscore3.26
Similarity0.7
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(C(C)C)[C@H](c1ccccc1)CCN2CCOC
C27H36N6O
MolWeight460.3
TPSA93.53
logP4.88
QED0.53
SAscore3.3
Similarity0.67
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)417.56
???
Molecular Refractivity (MR)127.014
???
Volume400
???
Density1.044
???
pKa6.112
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot7
???
nRing4
???
MaxRing10
???
nHet6
???
fChar0
???
nRig23
???
Flexibility0.304
???
Stereo Centers1
???
TPSA90.29
???
logS-6.339
???
logP4.401
???
Medicinal Chemistry
QED0.554
???
SAscore3.077
???
SCscore4.765
???
Fsp30.36
???
NPscore-0.697
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.828
???
MDCK Permeability1.7e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB91.659%
???
VD4.838
???
BBB Penetration-
???
Fu29.819%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.095
???
T1/20.975
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI-
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.754
???
IGC502.464
???
LC50FM6.609
???
LC50DM7.61
???
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 Rule5 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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???