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COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
Optimized 10
COc1ccccc1Oc1cnc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
C25H25N5O4S
MolWeight491.16
TPSA116.19
logP4.49
QED0.39
SAscore2.54
Similarity0.74
COc1ccccc1Oc1[nH]c(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(=O)O)o1
C19H15N5O7S
MolWeight457.07
TPSA169.53
logP2.79
QED0.36
SAscore2.95
Similarity0.47
COc1ccccc1Oc1sc(-c2ncccn2)nc1C(C)(C)C
C18H19N3O2S
MolWeight341.12
TPSA57.13
logP4.47
QED0.69
SAscore2.61
Similarity0.45
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)c(C)c2)ncnc1C1CC1
C22H23N3O4S
MolWeight425.14
TPSA90.41
logP4.25
QED0.6
SAscore2.42
Similarity0.43
COc1ccccc1Oc1[nH]c(CCCO)nc1NS(=O)(=O)c1ccc(C)c(C)c1
C21H25N3O5S
MolWeight431.15
TPSA113.54
logP3.83
QED0.48
SAscore2.59
Similarity0.43
COc1ccccc1Oc1c(CO)ncnc1NS(=O)(=O)c1ccc(C)o1
C17H17N3O6S
MolWeight391.08
TPSA123.78
logP2.55
QED0.63
SAscore2.63
Similarity0.42
COc1ccccc1Oc1c(O)ncnc1NS(=O)(=O)c1cnn(C)c1
C15H15N5O5S
MolWeight377.08
TPSA128.46
logP1.52
QED0.66
SAscore2.62
Similarity0.41
COc1ccccc1Oc1nnc(C=NC=N)nc1NS(=O)(=O)c1ccc(C)c(O)c1
C19H18N6O5S
MolWeight442.11
TPSA159.74
logP2.1
QED0.35
SAscore3.13
Similarity0.4
COc1ccccc1Oc1c(NS(=O)(=O)CCC(C)(C)C)nc(O)[nH]c1=O
C17H23N3O6S
MolWeight397.13
TPSA130.61
logP2.47
QED0.65
SAscore2.82
Similarity0.4
COc1ccccc1Oc1c(-c2nccs2)nc(O)nc1C(C)(C)C
C18H19N3O3S
MolWeight357.11
TPSA77.36
logP3.97
QED0.75
SAscore2.8
Similarity0.38
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)551.63
???
Molecular Refractivity (MR)144.657
???
Volume480
???
Density1.149
???
pKa5.055
???
Check Acidbase
???
nHA10
???
nHD2
???
nRot10
???
nRing4
???
MaxRing6
???
nHet12
???
fChar0
???
nRig26
???
Flexibility0.385
???
Stereo Centers0
???
TPSA145.65
???
logS-5.361
???
logP4.204
???
Medicinal Chemistry
QED0.294
???
SAscore2.728
???
SCscore4.112
???
Fsp30.259
???
NPscore-1.015
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.333
???
MDCK Permeability-3.0e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB98.654%
???
VD0.289
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL1.158
???
T1/20.78
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.222
???
IGC502.142
???
LC50FM5.497
???
LC50DM5.372
???
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 Rule3 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---
???