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COc1ccc(Oc2cc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)ncn2)cc1
COc1ccc(Oc2cc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)ncn2)cc1
Optimized 10
COc1ccc(Oc2cc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3Br)ncn2)cc1
C24H23BrN4O5S
MolWeight558.06
TPSA102.88
logP4.37
QED0.39
SAscore3.22
Similarity0.8
COc1ccc(Oc2cc(N(C)CCOc3ccc(C4CS4)cc3)ncn2)cc1
C22H23N3O3S
MolWeight409.15
TPSA56.71
logP4.16
QED0.48
SAscore2.93
Similarity0.69
COc1ccc(OC=CC(=NC=N)N(C)CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1
C24H26N4O5S
MolWeight482.16
TPSA113.31
logP3.41
QED0.29
SAscore3.67
Similarity0.61
COc1ccc(Oc2cc(N(C)CCOCC3SC(=O)NC3=O)ccn2)cc1
C19H21N3O5S
MolWeight403.12
TPSA89.99
logP2.23
QED0.64
SAscore3.17
Similarity0.59
COc1ccc(Oc2cc(N(C)CCC3=CC(=O)NC3=O)ncn2)cc1
C18H18N4O4
MolWeight354.13
TPSA93.65
logP1.99
QED0.76
SAscore2.76
Similarity0.56
COc1ccc(Oc2cc(N(C)CCOCC3SC(=O)NC3C)ncn2)cc1
C19H24N4O4S
MolWeight404.15
TPSA85.81
logP2.63
QED0.64
SAscore3.69
Similarity0.56
COc1ccc(Oc2cc(N(C)CCOC3CSC(=O)N3)ncn2)cc1
C17H20N4O4S
MolWeight376.12
TPSA85.81
logP2.33
QED0.75
SAscore3.4
Similarity0.56
COc1ccc(Oc2cc(N(C)CCOc3ccc(CCSC(=O)O)cn3)ncn2)cc1
C22H24N4O5S
MolWeight456.15
TPSA106.9
logP3.88
QED0.45
SAscore2.79
Similarity0.56
CCC1=CC=C(OCCN(C)c2cc(Oc3ccc(OC)cc3)ncn2)S1=O
C20H23N3O4S
MolWeight401.14
TPSA73.78
logP3.22
QED0.64
SAscore3.74
Similarity0.55
COc1ccc(Oc2cc(N(C)CCOC3CS(=O)(=O)NC3=O)ncn2)cc1
C17H20N4O6S
MolWeight408.11
TPSA119.95
logP0.99
QED0.67
SAscore3.49
Similarity0.54
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)480.55
???
Molecular Refractivity (MR)128.929
???
Volume417
???
Density1.152
???
pKa6.673
???
Check Acidbase
???
nHA9
???
nHD1
???
nRot10
???
nRing4
???
MaxRing6
???
nHet10
???
fChar0
???
nRig25
???
Flexibility0.4
???
Stereo Centers1
???
TPSA102.88
???
logS-5.093
???
logP3.687
???
Medicinal Chemistry
QED0.465
???
SAscore3.076
???
SCscore4.922
???
Fsp30.25
???
NPscore-0.728
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule5 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.812
???
MDCK Permeability8.6e-09
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.402
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL1.086
???
T1/20.996
???
Toxicity
hERG Blockers++
???
H-HT++
???
DILI--
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.505
???
IGC502.151
???
LC50FM5.895
???
LC50DM6.945
???
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 Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???