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O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Br)c1
O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Br)c1
Optimized 10
O=C1c2cccc3c(NCCO)ccc(c23)N1c1cccc(Br)c1
C19H15BrN2O2
MolWeight382.03
TPSA52.57
logP3.78
QED0.71
SAscore2.24
Similarity0.81
O=C1c2cccc3c(CNCO)ccc(c23)C(=O)N1c1cccc(Br)c1
C20H15BrN2O3
MolWeight410.03
TPSA69.64
logP3.0
QED0.51
SAscore2.4
Similarity0.76
O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1ccncc1
C19H15N3O3
MolWeight333.11
TPSA82.53
logP1.99
QED0.72
SAscore2.28
Similarity0.74
O=C1c2cccc(NCCO)c2C(=O)N1c1cccc(Br)c1
C16H13BrN2O3
MolWeight360.01
TPSA69.64
logP2.54
QED0.82
SAscore2.19
Similarity0.7
O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(-n2cccn2)c1Br
C23H17BrN4O3
MolWeight476.05
TPSA87.46
logP3.88
QED0.42
SAscore2.7
Similarity0.66
O=C1c2ccc3c4c(NCCO)ccc(c24)C(=O)N(c2cccc(Br)c2)C(=O)N1CC3
C23H18BrN3O4
MolWeight479.05
TPSA89.95
logP3.84
QED0.59
SAscore4.12
Similarity0.64
O=C1c2cccc(Br)c2C(=O)c2cccc3c(NCCO)ccc1c23
C20H14BrNO3
MolWeight395.02
TPSA66.4
logP3.86
QED0.55
SAscore2.39
Similarity0.63
O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(N2CCOCC2)c1Br
C24H22BrN3O4
MolWeight495.08
TPSA82.11
logP3.45
QED0.53
SAscore2.62
Similarity0.63
O=C1c2cccc3c(NCCO)ccc(c23)[C@@H]1c1cccc(Br)c1
C20H16BrNO2
MolWeight381.04
TPSA49.33
logP4.09
QED0.71
SAscore2.92
Similarity0.62
CN1C(=O)c2cccc3c(NCCO)ccc(c23)C1=O
C15H14N2O3
MolWeight270.1
TPSA69.64
logP1.75
QED0.83
SAscore2.19
Similarity0.62
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)411.25
???
Molecular Refractivity (MR)104.805
???
Volume310
???
Density1.327
???
pKa6.485
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot4
???
nRing4
???
MaxRing12
???
nHet6
???
fChar0
???
nRig23
???
Flexibility0.174
???
Stereo Centers0
???
TPSA69.64
???
logS-4.88
???
logP3.807
???
Medicinal Chemistry
QED0.641
???
SAscore2.239
???
SCscore3.5
???
Fsp30.1
???
NPscore-1.175
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.917
???
MDCK Permeability1.5e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB96.628%
???
VD4.701
???
BBB Penetration+
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate++
???
Excretion
CL0.647
???
T1/20.169
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors1.348
???
IGC502.217
???
LC50FM5.489
???
LC50DM7.035
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule2 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???