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C[C@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
C[C@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
Optimized 10
C[C@](O)(CCl)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
C11H10ClF3N2O4
MolWeight326.03
TPSA92.47
logP2.73
QED0.5
SAscore3.01
Similarity0.83
C[C@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])c(C2CC2)c1
C13H15BrN2O4
MolWeight342.02
TPSA92.47
logP2.92
QED0.49
SAscore3.03
Similarity0.62
C[C@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])c(-c2nn[nH]n2)c1
C11H11BrN6O4
MolWeight370.0
TPSA146.93
logP0.62
QED0.4
SAscore3.24
Similarity0.56
CN1CCN(Cc2cc(NC(=O)[C@@](C)(O)CBr)ccc2[N+](=O)[O-])CC1
C16H23BrN4O4
MolWeight414.09
TPSA98.95
logP0.96
QED0.41
SAscore2.98
Similarity0.51
C[C@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])c(C(=O)N2CCOCC2)c1
C15H18BrN3O6
MolWeight415.04
TPSA122.01
logP1.08
QED0.42
SAscore2.93
Similarity0.51
CC(O)(CBr)C(=O)NC1=Cc2c1cc(F)cc2[N+](=O)[O-]
C12H10BrFN2O4
MolWeight343.98
TPSA92.47
logP2.13
QED0.49
SAscore3.76
Similarity0.49
C[C@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])o1
C8H9BrN2O5
MolWeight291.97
TPSA105.61
logP0.77
QED0.49
SAscore3.59
Similarity0.48
C[C@](O)(CBr)C(=O)NC1=CC=C([N+](=O)[O-])C(C(F)F)=CN1
C11H12BrF2N3O4
MolWeight367.0
TPSA104.5
logP0.42
QED0.38
SAscore4.42
Similarity0.43
C[C@](O)(CBr)C(=O)NC1=CC=C([N+](=O)[O-])C1
C9H11BrN2O4
MolWeight289.99
TPSA92.47
logP0.67
QED0.45
SAscore4.2
Similarity0.43
C[C@](O)(CBr)C(=O)n1cnc([N+](=O)[O-])c1-c1ccc(C(F)(F)F)cc1
C14H11BrF3N3O4
MolWeight420.99
TPSA98.26
logP2.64
QED0.46
SAscore3.48
Similarity0.43
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)371.11
???
Molecular Refractivity (MR)71.146
???
Volume248
???
Density1.496
???
pKa5.901
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot4
???
nRing1
???
MaxRing6
???
nHet10
???
fChar0
???
nRig8
???
Flexibility0.5
???
Stereo Centers1
???
TPSA92.47
???
logS-3.574
???
logP2.698
???
Medicinal Chemistry
QED0.484
???
SAscore3.028
???
SCscore2.458
???
Fsp30.364
???
NPscore-0.999
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.632
???
MDCK Permeability-6.7e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB85.792%
???
VD0.983
???
BBB Penetration---
???
Fu46.337%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate-
???
CYP3A4 inhibitor-
???
CYP3A4 substrate--
???
Excretion
CL0.568
???
T1/20.49
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity-
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.716
???
IGC502.254
???
LC50FM5.244
???
LC50DM7.133
???
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 Rule9 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule5 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule5 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule5 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???