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O=C(c1ccc(OC[C@H]2CCCN2)cc1)c1ccc(-c2ccsc2)cc1
O=C(c1ccc(OC[C@H]2CCCN2)cc1)c1ccc(-c2ccsc2)cc1
Optimized 10
O=C(c1ccc(-c2ccc(OC[C@H]3CCCN3)cc2)cc1)c1ccc(-c2ccsc2)cc1
C28H25NO2S
MolWeight439.16
TPSA38.33
logP6.39
QED0.34
SAscore2.69
Similarity0.81
O=C(c1ccc(OC[C@H]2CCCN2)cc1)c1ccc(-c2ccsn2)cc1
C21H20N2O2S
MolWeight364.12
TPSA51.22
logP4.11
QED0.67
SAscore2.91
Similarity0.77
O=C(c1ccc(OC[C@H]2CCCN2)cc1)c1ccc(-c2ccsc2)nc1
C21H20N2O2S
MolWeight364.12
TPSA51.22
logP3.9
QED0.67
SAscore2.82
Similarity0.77
O=C(c1ccc(OC[C@H]2CCCN2)cc1)c1ccc(-c2ccsc2)o1
C20H19NO3S
MolWeight353.11
TPSA51.47
logP4.26
QED0.67
SAscore2.9
Similarity0.72
O=C(c1ccc(OC[C@H]2CCCN2)cc1)c1ccc(-c2c3csc2N3)cc1
C22H20N2O2S
MolWeight376.12
TPSA50.36
logP4.78
QED0.47
SAscore3.74
Similarity0.71
O=C(c1ccc(OC[C@H]2CCCN2)cc1)c1ccsc1
C16H17NO2S
MolWeight287.1
TPSA38.33
logP3.07
QED0.86
SAscore2.69
Similarity0.7
O=C(c1ccc(OC[C@H]2CCCN2)cc1)c1ccc(-c2c3csc2CC3)cc1
C24H23NO2S
MolWeight389.14
TPSA38.33
logP4.79
QED0.61
SAscore3.67
Similarity0.68
O=C(c1ccc(OC[C@H]2CCCN2)cc1)c1ccc(-c2nn[nH]n2)cc1
C19H19N5O2
MolWeight349.15
TPSA92.79
logP2.51
QED0.66
SAscore2.73
Similarity0.67
O=C(c1ccc(OC[C@@H]2CCCN2)cc1)c1ccc(-c2nn[nH]n2)cc1
C19H19N5O2
MolWeight349.15
TPSA92.79
logP2.48
QED0.66
SAscore2.73
Similarity0.67
O=C(c1ccc(CCO)cc1)c1ccc(OC[C@H]2CCCN2)cc1
C20H23NO3
MolWeight325.17
TPSA58.56
logP2.8
QED0.77
SAscore2.51
Similarity0.65
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)363.13
???
Molecular Refractivity (MR)106.15
???
Volume378.2
???
Density0.96
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot6
???
nRing4
???
MaxRing6
???
nHet4
???
fChar0
???
nRig23
???
Flexibility0.26
???
Stereo Centers1
???
TPSA38.33
???
logS-5.407
???
logP4.596
???
Medicinal Chemistry
QED0.64
???
SAscore2.63
???
SCscore3.739
???
Fsp30.23
???
NPscore-0.79
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.748
???
MDCK Permeability0.0
???
Pgp-inhibitor--
???
Pgp-substrate---
???
HIA+++
???
F20%++
???
F30%+++
???
Distribution
PPB100.000%
???
VD10.844
???
BBB Penetration---
???
Fu5.861%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL8.087
???
T1/20.467
???
Toxicity
hERG Blockers-
???
H-HT+++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.161
???
IGC502.206
???
LC50FM5.539
???
LC50DM6.159
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???