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COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OC[C@H](OP(=O)(O)O)C1CC1
COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OC[C@H](OP(=O)(O)O)C1CC1
Optimized 10
COc1cc(-n2cnc3cc(-c4cccs4)sc3c2=O)ccc1OC[C@H](OP(=O)(O)O)C1CC1
C22H21N2O7PS2
MolWeight520.05
TPSA120.11
logP3.28
QED0.31
SAscore3.48
Similarity0.76
COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OC1CC[C@H]1OP(=O)(O)O
C23H20ClN2O7PS
MolWeight534.04
TPSA120.11
logP3.8
QED0.32
SAscore3.57
Similarity0.75
COc1cc(-n2cnc3cc(-c4ccccc4Cl)sc32)ccc1OC[C@H](OCC(=O)O)C1CC1
C25H23ClN2O5S
MolWeight498.1
TPSA82.81
logP4.91
QED0.3
SAscore3.39
Similarity0.55
COc1cc(-n2cnc3cc(C(=O)O)sc32)ccc1OCc1ccc(Cl)cc1
C20H15ClN2O4S
MolWeight414.04
TPSA73.58
logP4.35
QED0.48
SAscore2.43
Similarity0.5
COc1cc(NC=Nc2cc(-c3ccc(Cl)cc3)sn2)ccc1OC[C@H](C(=O)O)C1CC1
C23H22ClN3O4S
MolWeight471.1
TPSA93.04
logP4.82
QED0.29
SAscore3.52
Similarity0.47
COc1cc(-n2cnc3cc(OP(=O)(O)O)sc32)ccc1OC[C@@H](C(=O)O)c1cccs1
C19H17N2O8PS2
MolWeight496.02
TPSA140.34
logP2.93
QED0.29
SAscore3.71
Similarity0.46
COc1cc(-n2cnc3cc(C4CC4)sc32)ccc1OC[C@H](O)c1cccs1
C21H20N2O3S2
MolWeight412.09
TPSA56.51
logP4.7
QED0.46
SAscore3.37
Similarity0.44
COc1cc(-n2cnc3cc(C4CC4)sc32)ccc1OC[C@H](O)c1ccco1
C21H20N2O4S
MolWeight396.11
TPSA69.65
logP3.96
QED0.49
SAscore3.37
Similarity0.44
COc1cc(-n2cnc3cc(OP(=O)(O)O)sc32)ccc1OC[C@H](O)c1cnn(C)c1
C18H19N4O7PS
MolWeight466.07
TPSA141.09
logP1.55
QED0.33
SAscore3.74
Similarity0.44
COc1cc(-n2cnc3cc(Cl)sc32)ccc1OC[C@H](O)C(=O)O
C15H13ClN2O5S
MolWeight368.02
TPSA93.81
logP2.23
QED0.69
SAscore3.27
Similarity0.42
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)548.94
???
Molecular Refractivity (MR)137.351
???
Volume443
???
Density1.239
???
pKa4.965
???
Check Acidacid
???
nHA8
???
nHD2
???
nRot9
???
nRing5
???
MaxRing9
???
nHet12
???
fChar0
???
nRig27
???
Flexibility0.333
???
Stereo Centers1
???
TPSA120.11
???
logS-5.173
???
logP5.043
???
Medicinal Chemistry
QED0.279
???
SAscore3.351
???
SCscore4.62
???
Fsp30.25
???
NPscore-0.837
???
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 Permeability0.454
???
MDCK Permeability-1.9e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.416
???
BBB Penetration---
???
Fu8.380%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor+
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate+
???
Excretion
CL1.619
???
T1/20.994
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.024
???
IGC502.357
???
LC50FM5.703
???
LC50DM6.665
???
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 Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???