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CCOCCn1nc(C(=O)NS(C)(=O)=O)c2nc(N(C)CC)nc(Nc3cc(C)ccn3)c21
CCOCCn1nc(C(=O)NS(C)(=O)=O)c2nc(N(C)CC)nc(Nc3cc(C)ccn3)c21
Optimized 10
CCOCCn1nc(C(=O)NS(C)(=O)=O)c2nc(N(C)CC)nc(Nc3cc(C)ccn3)c2c1=O
C21H28N8O5S
MolWeight504.19
TPSA161.3
logP1.08
QED0.38
SAscore3.18
Similarity0.85
CCOCCn1nc(C(=O)NS(C)(=O)=O)c2nc([C@H](C)CC)nc(Nc3cc(C)ccn3)c21
C21H29N7O4S
MolWeight475.2
TPSA140.99
logP2.57
QED0.42
SAscore3.5
Similarity0.8
CCOCCn1nc(C(=O)NS(C)(=O)=O)c2nc(N(C)CC)nc(-c3cc(C)ccc3C)c21
C22H30N6O4S
MolWeight474.2
TPSA119.31
logP2.48
QED0.47
SAscore3.04
Similarity0.71
CCOCCn1nc(C(=O)NS(C)(=O)=O)c2nc(N(C)CC)nc(C(C)C)c21
C17H28N6O4S
MolWeight412.19
TPSA119.31
logP1.18
QED0.61
SAscore3.15
Similarity0.64
CCOCCN1N=C(C(=O)NC(C)(C)C)c2nc(N(C)CC)nc(Nc3cc(C)ccn3)c2S1
C23H34N8O2S
MolWeight486.25
TPSA107.87
logP3.33
QED0.41
SAscore3.61
Similarity0.57
CCOCCn1nc(C(=O)NS(C)(=O)=O)c2nc(N(C)CC)nc(N3CCCCC3)c21
C19H31N7O4S
MolWeight453.22
TPSA122.55
logP1.35
QED0.55
SAscore3.02
Similarity0.57
CCOCCn1nc(C(=O)NS(C)(=O)=O)c2nc(N(C)CC)cc(C3CC3)c21
C18H27N5O4S
MolWeight409.18
TPSA106.42
logP1.56
QED0.63
SAscore3.12
Similarity0.56
CCOCCn1nc(C(=O)Nc2ccccc2)c2nc(N(C)CC)nc(C)c21
C20H26N6O2
MolWeight382.21
TPSA85.17
logP2.68
QED0.6
SAscore2.66
Similarity0.53
CCOCCn1nc(C(=O)NS(C)(=O)=O)c2nc(C3=CCC3)cc(C)c21
C17H22N4O4S
MolWeight378.14
TPSA103.18
logP1.95
QED0.73
SAscore3.04
Similarity0.51
CCOCCn1nc(C(=O)NC(C)(C)C)c2nc(N(C)CC)nc(C3=CC3)c21
C20H30N6O2
MolWeight386.24
TPSA85.17
logP2.39
QED0.7
SAscore3.22
Similarity0.5
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)476.56
???
Molecular Refractivity (MR)125.327
???
Volume417
???
Density1.143
???
pKa4.133
???
Check Acidbase
???
nHA11
???
nHD2
???
nRot10
???
nRing3
???
MaxRing9
???
nHet13
???
fChar0
???
nRig19
???
Flexibility0.526
???
Stereo Centers0
???
TPSA144.23
???
logS-5.229
???
logP1.455
???
Medicinal Chemistry
QED0.413
???
SAscore3.102
???
SCscore4.803
???
Fsp30.45
???
NPscore-1.575
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.277
???
MDCK Permeability-2.9e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB81.336%
???
VD1.03
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+
???
CYP3A4 inhibitor-
???
CYP3A4 substrate++
???
Excretion
CL1.227
???
T1/20.093
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.044
???
IGC501.975
???
LC50FM5.283
???
LC50DM6.158
???
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 Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???