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O=C1NC(=O)C(=Cc2cccc(C(F)(F)F)c2)S1
O=C1NC(=O)C(=Cc2cccc(C(F)(F)F)c2)S1
Optimized 10
O=C1NC(=O)C(F)(F)C1=Cc1cccc(C(F)(F)F)c1
C12H6F5NO2
MolWeight291.18
TPSA46.17
logP2.38
QED0.49
SAscore2.91
Similarity0.62
CN1C(=O)CSC(=Cc2cccc(C(F)(F)F)c2)C1=O
C13H10F3NO2S
MolWeight301.29
TPSA37.38
logP2.78
QED0.59
SAscore2.5
Similarity0.61
CC1SC(=O)N(C)C1=Cc1cccc(C(F)(F)F)c1
C13H12F3NOS
MolWeight287.31
TPSA20.31
logP4.23
QED0.77
SAscore3.27
Similarity0.52
O=C1NC=C(C(F)(F)F)C1=Cc1cccc([N+](=O)[O-])c1
C12H7F3N2O3
MolWeight284.19
TPSA72.24
logP2.55
QED0.52
SAscore2.92
Similarity0.45
CN1C(=O)NC(=O)C1=Cc1cc(C(F)(F)F)ccc1Br
C12H8BrF3N2O2
MolWeight349.11
TPSA49.41
logP2.99
QED0.63
SAscore2.69
Similarity0.44
O=C1NC(=O)C(=Cc2ccccncc(C3CC3)cc2)S1
C16H14N2O2S
MolWeight298.37
TPSA59.06
logP3.41
QED0.85
SAscore2.72
Similarity0.43
O=C(O)C(=Cc1cccc(C(F)(F)F)c1)c1ccc(F)c(=O)o1
C15H8F4O4
MolWeight328.22
TPSA67.51
logP3.42
QED0.69
SAscore2.63
Similarity0.42
O=C1CCCSC(=Cc2cccc(OC(F)F)c2)C(=O)N1
C14H13F2NO3S
MolWeight313.33
TPSA55.4
logP2.8
QED0.69
SAscore2.62
Similarity0.42
O=C1NC(=O)C(=Cc2ccc(-c3ncccc3CO)cc2)S1
C16H12N2O3S
MolWeight312.35
TPSA79.29
logP2.56
QED0.85
SAscore2.42
Similarity0.4
O=C(O)CCNC(=O)C(F)(F)c1cccc(C(F)(F)F)c1
C12H10F5NO3
MolWeight311.21
TPSA66.4
logP2.39
QED0.82
SAscore2.34
Similarity0.32
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)273.23
???
Molecular Refractivity (MR)60.551
???
Volume203
???
Density1.346
???
pKa6.47
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot1
???
nRing2
???
MaxRing6
???
nHet7
???
fChar0
???
nRig14
???
Flexibility0.071
???
Stereo Centers0
???
TPSA46.17
???
logS-3.772
???
logP3.029
???
Medicinal Chemistry
QED0.8
???
SAscore2.304
???
SCscore2.559
???
Fsp30.091
???
NPscore-1.665
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.329
???
MDCK Permeability2.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB86.729%
???
VD1.09
???
BBB Penetration++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor-
???
CYP3A4 substrate-
???
Excretion
CL1.051
???
T1/20.715
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.885
???
IGC500.58
???
LC50FM4.916
???
LC50DM9.787
???
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 Rule5 alert(s)
???
Aquatic Toxicity Rule5 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???