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COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O.O=S(=O)(O)c1ccccc1
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O.O=S(=O)(O)c1ccccc1
Optimized 10
Cc1ccc(C(CN(C)C)C2(F)CCCCC2)cc1O[SH](=O)(O)c1ccccc1
C23H32FNO3S
MolWeight421.58
TPSA49.77
logP5.16
QED0.61
SAscore4.14
Similarity0.47
COC(c1ccccc1)(c1ccc(S(=O)(=O)C2(O)CCCCCC2)cc1)C(F)(F)F
C22H25F3O4S
MolWeight442.5
TPSA63.6
logP4.96
QED0.67
SAscore3.34
Similarity0.42
CCOOCOc1cc(C(CN(C)C)S(=O)(=O)c2ccccc2)ccc1OC
C20H27NO6S
MolWeight409.5
TPSA74.3
logP3.08
QED0.24
SAscore3.13
Similarity0.38
CO[C@H](CN(C)C)c1ccccc1N=Cc1ccc(C2(O)CCCCSC2)cc1
C24H32N2O2S
MolWeight412.6
TPSA45.06
logP4.79
QED0.66
SAscore3.78
Similarity0.38
COc1ccc(C(CN(C)C)c2cccc(Br)c2)cc1OCC1(O)CCCC1
C23H30BrNO3
MolWeight448.4
TPSA41.93
logP4.83
QED0.63
SAscore2.99
Similarity0.37
CN(C)C1CCCC1OC(O)c1cc(C(c2ccccc2)C2(O)CCC2)ccc1O
C25H33NO4
MolWeight411.54
TPSA73.16
logP3.93
QED0.6
SAscore4.14
Similarity0.37
COc1ccc(C(CN2CCCCC2c2ccc(O)c(CO)c2)S(=O)(=O)O)cc1
C21H27NO6S
MolWeight421.52
TPSA107.3
logP3.05
QED0.59
SAscore3.25
Similarity0.36
COc1ccc(C(CN(C)C)C2(O)CC2)cc1OOC1CCCC2C=CC=CC21
C24H33NO4
MolWeight399.53
TPSA51.16
logP4.09
QED0.53
SAscore4.43
Similarity0.36
COc1ccc(C(CN(C)C)C(O)C(=O)O)c(OC)c1OC(O)C1(O)CCCCC1
C21H33NO8
MolWeight427.49
TPSA128.92
logP1.19
QED0.41
SAscore4.04
Similarity0.34
COc1ccc(C(O)CO)cc1Cc1ccc(S(=O)(=O)CC2(O)CCC2)cc1
C21H26O6S
MolWeight406.5
TPSA104.06
logP2.0
QED0.62
SAscore2.96
Similarity0.33
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)453.6
???
Molecular Refractivity (MR)122.194
???
Volume314
???
Density1.445
???
pKa5.885
???
Check Acidacid
???
nHA5
???
nHD2
???
nRot6
???
nRing3
???
MaxRing6
???
nHet8
???
fChar0
???
nRig20
???
Flexibility0.3
???
Stereo Centers1
???
TPSA118.57
???
logS-3.062
???
logP3.144
???
Medicinal Chemistry
QED0.649
???
SAscore2.925
???
SCscore3.512
???
Fsp30.478
???
NPscore-0.162
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.056
???
MDCK Permeability-9.1e-06
???
Pgp-inhibitor+++
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB85.961%
???
VD2.014
???
BBB Penetration-
???
Fu48.484%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+++
???
Excretion
CL1.374
???
T1/20.287
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.612
???
IGC501.661
???
LC50FM5.904
???
LC50DM6.743
???
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 Rule2 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???