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CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1
CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1
Optimized 10
CN(C)C/C=C(/c1ccc(Br)cc1)P(=O)(O)c1cccnc1
C16H18BrN2O2P
MolWeight380.03
TPSA53.43
logP2.4
QED0.81
SAscore3.42
Similarity0.67
CN(C)C/C=C(\c1cccnc1)c1ccc(-c2ccc(Br)cc2)s1
C20H19BrN2S
MolWeight398.05
TPSA16.13
logP5.6
QED0.56
SAscore2.51
Similarity0.66
CN(C)C/C=C(/c1ccc(Br)cc1)c1cnc[nH]1
C14H16BrN3
MolWeight305.05
TPSA31.92
logP3.26
QED0.94
SAscore2.69
Similarity0.64
CN(C)C/C=C(/c1ccc(Br)cc1)c1cccs1
C15H16BrNS
MolWeight321.02
TPSA3.24
logP4.93
QED0.8
SAscore2.36
Similarity0.64
CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1C#N
C17H16BrN3
MolWeight341.05
TPSA39.92
logP3.59
QED0.85
SAscore2.58
Similarity0.64
CN(C)C/C=C(/c1ccc(Br)cc1)c1ccc(-c2ccc[nH]2)nc1
C20H20BrN3
MolWeight381.08
TPSA31.92
logP4.78
QED0.69
SAscore2.63
Similarity0.62
CN(C)C/C=C(/c1ccc(Br)cc1)c1ccc(CNO)cc1
C18H21BrN2O
MolWeight360.08
TPSA35.5
logP3.75
QED0.77
SAscore2.36
Similarity0.59
CN(C)C/C=C(/c1ccc(Br)cc1)c1nnc2ccccn12
C17H17BrN4
MolWeight356.06
TPSA33.43
logP3.29
QED0.72
SAscore2.72
Similarity0.58
CN(C)C/C=C(/c1ccc(Br)cc1)c1ccc(-c2nn[nH]n2)nc1
C17H17BrN6
MolWeight384.07
TPSA70.59
logP2.84
QED0.73
SAscore2.64
Similarity0.58
CN(C)C/C=C(/c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cn1
C16H16BrN3O2
MolWeight361.04
TPSA59.27
logP3.44
QED0.6
SAscore2.49
Similarity0.58
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)317.23
???
Molecular Refractivity (MR)84.012
???
Volume257
???
Density1.234
???
pKa3.73
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot4
???
nRing2
???
MaxRing6
???
nHet3
???
fChar0
???
nRig13
???
Flexibility0.308
???
Stereo Centers0
???
TPSA16.13
???
logS-4.409
???
logP3.837
???
Medicinal Chemistry
QED0.852
???
SAscore2.239
???
SCscore2.771
???
Fsp30.188
???
NPscore-0.698
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.385
???
MDCK Permeability3.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.962%
???
VD2.173
???
BBB Penetration+++
???
Fu31.773%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor-
???
CYP3A4 substrate--
???
Excretion
CL0.947
???
T1/20.0
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors2.504
???
IGC501.587
???
LC50FM5.134
???
LC50DM8.809
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???