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O=C(Cc1cccs1)NCB(O)O
O=C(Cc1cccs1)NCB(O)O
Optimized 10
O=C(Cc1cccs1)NCC1=CC=C1CB(O)O
C12H14BNO3S
MolWeight263.08
TPSA69.56
logP0.16
QED0.66
SAscore3.3
Similarity0.58
O=C(Cc1cccs1)NCB(O)c1ccc(O)s1
C11H12BNO3S2
MolWeight281.04
TPSA69.56
logP0.34
QED0.7
SAscore3.52
Similarity0.58
O=C(Cc1cccs1)NCc1csc(B(O)O)c1
C11H12BNO3S2
MolWeight281.04
TPSA69.56
logP0.06
QED0.69
SAscore2.84
Similarity0.55
O=C(Cc1cccs1)NC[C@@H]1C=C(O)C1
C11H13NO2S
MolWeight223.07
TPSA49.33
logP1.88
QED0.82
SAscore3.17
Similarity0.53
O=C(Cc1cccs1)NCc1ccccc1B(O)O
C13H14BNO3S
MolWeight275.08
TPSA69.56
logP0.25
QED0.69
SAscore2.36
Similarity0.53
O=C(Cc1cccs1)NCC(NCB(O)O)c1cccnc1
C14H18BN3O3S
MolWeight319.12
TPSA94.48
logP-0.65
QED0.52
SAscore3.32
Similarity0.52
O=C(Cc1cccs1)NCB(O)C(F)(F)Cc1cccs1
C13H14BF2NO2S2
MolWeight329.05
TPSA49.33
logP2.0
QED0.77
SAscore3.21
Similarity0.48
O=C(Cc1cccs1)NCB(O)OOC(O)Cn1cccc1
C13H17BN2O5S
MolWeight324.1
TPSA92.95
logP-0.56
QED0.27
SAscore4.02
Similarity0.48
O=C(Cc1cccs1)NCB(O)OOC(Cc1cccs1)NCB(O)O
C14H20B2N2O6S2
MolWeight398.09
TPSA120.28
logP-0.36
QED0.14
SAscore4.29
Similarity0.47
O=C(Cc1cccs1)NCB(O)c1ccc(Br)cc1C1CC1
C16H17BBrNO2S
MolWeight377.03
TPSA49.33
logP2.42
QED0.76
SAscore3.03
Similarity0.46
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)199.04
???
Molecular Refractivity (MR)51.224
???
Volume175
???
Density1.137
???
pKa7.609
???
Check Acidbase
???
nHA4
???
nHD3
???
nRot4
???
nRing1
???
MaxRing5
???
nHet6
???
fChar0
???
nRig6
???
Flexibility0.667
???
Stereo Centers0
???
TPSA69.56
???
logS-0.676
???
logP-0.581
???
Medicinal Chemistry
QED0.568
???
SAscore2.823
???
SCscore2.314
???
Fsp30.286
???
NPscore-1.934
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.287
???
MDCK Permeability-2.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+
???
F20%---
???
F30%---
???
Distribution
PPB27.286%
???
VD0.876
???
BBB Penetration+
???
Fu83.976%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.045
???
T1/20.017
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI-
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.109
???
IGC50-1.051
???
LC50FM3.145
???
LC50DM8.934
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???