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COC(C)C1CNC2c3ccc(S(=O)(=O)O)cc3CCC21
COC(C)C1CNC2c3ccc(S(=O)(=O)O)cc3CCC21
Optimized 10
COC(C)C1CNCC2CCc3cc(S(=O)(=O)O)ccc3C21
C16H23NO4S
MolWeight325.43
TPSA75.63
logP1.83
QED0.83
SAscore3.97
Similarity0.68
CS(=O)(=O)C1CNC2c3ccc(S(=O)(=O)O)cc3CCC21
C13H17NO5S2
MolWeight331.42
TPSA100.54
logP0.55
QED0.77
SAscore3.82
Similarity0.64
COC(O)C1CNC2c3ccc(S(=O)(=O)O)cc3CCC(=O)C21
C15H19NO6S
MolWeight341.39
TPSA112.93
logP0.29
QED0.54
SAscore4.24
Similarity0.61
COC(C)C1CNC2c3ccc(S(=O)(=O)O)cc3CCN21
C14H20N2O4S
MolWeight312.39
TPSA78.87
logP0.8
QED0.8
SAscore4.03
Similarity0.61
COC(C)C1CNCc2ccc(S(=O)(=O)O)cc2CC1C
C15H23NO4S
MolWeight313.42
TPSA75.63
logP1.87
QED0.83
SAscore3.78
Similarity0.55
CC(C)C1CNC2c3ccc(S(=O)(=O)O)cc3C3CC2C1O3
C16H21NO4S
MolWeight323.41
TPSA75.63
logP2.31
QED0.82
SAscore5.07
Similarity0.53
COC(C)C1CNC2COc3ccc(S(=O)(=O)O)cc3C(=O)C21
C15H19NO6S
MolWeight341.39
TPSA101.93
logP0.75
QED0.78
SAscore4.19
Similarity0.51
COC(C)C1CCCCc2cc(S(=O)(=O)O)ccc2CC1
C16H24O4S
MolWeight312.43
TPSA63.6
logP3.24
QED0.87
SAscore3.49
Similarity0.51
CCOC(C)CNC1c2ccc(S(=O)(=O)O)cc2CCC1N
C15H24N2O4S
MolWeight328.43
TPSA101.65
logP1.26
QED0.68
SAscore3.72
Similarity0.47
COC(=O)C(C)C1NC2CCc3ccc(S(=O)(=O)O)cc3C21
C15H19NO5S
MolWeight325.39
TPSA92.7
logP1.11
QED0.64
SAscore3.98
Similarity0.47
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)311.4
???
Molecular Refractivity (MR)78.772
???
Volume274
???
Density1.136
???
pKa7.801
???
Check Acidacid
???
nHA4
???
nHD2
???
nRot3
???
nRing3
???
MaxRing13
???
nHet6
???
fChar0
???
nRig17
???
Flexibility0.176
???
Stereo Centers4
???
TPSA75.63
???
logS-1.397
???
logP1.791
???
Medicinal Chemistry
QED0.832
???
SAscore4.014
???
SCscore3.924
???
Fsp30.6
???
NPscore0.424
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.133
???
MDCK Permeability7.5e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB76.502%
???
VD1.739
???
BBB Penetration++
???
Fu47.718%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.122
???
T1/20.194
???
Toxicity
hERG Blockers--
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion--
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.831
???
IGC50-0.445
???
LC50FM4.387
???
LC50DM9.306
???
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 Rule0 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---
???