BackBack |Pangu Molecule Optimizer
c1ccc(-c2cc(C3CCC[Br+]C3)ccn2)cc1
c1ccc(-c2cc(C3CCC[Br+]C3)ccn2)cc1
Optimized 10
NC1=NCC(c2ccnc(-c3ccccc3)c2)CS1
C15H15N3S
MolWeight269.37
TPSA51.27
logP2.89
QED0.91
SAscore3.07
Similarity0.57
CN1C=C[C@H](c2ccc(-c3ccnc(-c4ccccc4)c3)cc2)CCC1
C24H24N2
MolWeight340.47
TPSA16.13
logP5.74
QED0.6
SAscore2.84
Similarity0.42
Brc1ccnc(-c2cccc(C3CCCO3)c2)c1
C15H14BrNO
MolWeight304.19
TPSA22.12
logP4.36
QED0.82
SAscore2.74
Similarity0.41
CN1CCC[C@H](c2cccc(-c3ccccc3)c2CO)C1
C19H23NO
MolWeight281.4
TPSA23.47
logP3.65
QED0.93
SAscore2.56
Similarity0.39
c1ccc(CN2CCCCC2c2ncccc2-c2ccccc2)cc1
C23H24N2
MolWeight328.46
TPSA16.13
logP5.48
QED0.63
SAscore2.41
Similarity0.34
CCc1cnc(-c2ccccc2)cc1C1=CNC(CO)N1
C17H19N3O
MolWeight281.36
TPSA57.18
logP2.12
QED0.8
SAscore3.43
Similarity0.34
CCCC1NCCCC1c1ccc(-c2ccccc2)cc1OC
C21H27NO
MolWeight309.45
TPSA21.26
logP5.0
QED0.84
SAscore2.93
Similarity0.33
O=S1(=S)CC(c2cc(C3CC3)ccn2)=CC(C(F)(F)F)C1
C14H14F3NOS2
MolWeight333.4
TPSA29.96
logP3.28
QED0.83
SAscore4.31
Similarity0.31
CCSc1cnc(Cc2ccccc2)cc1C1CCNC1
C18H22N2S
MolWeight298.46
TPSA24.92
logP3.86
QED0.85
SAscore3.01
Similarity0.3
C[C@H](c1cc(CN2CCCC2)ccn1)c1ccccc1CO
C19H24N2O
MolWeight296.41
TPSA36.36
logP3.32
QED0.92
SAscore2.73
Similarity0.3
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)303.22
???
Molecular Refractivity (MR)71.382
???
Volume244
???
Density1.243
???
pKa7.709
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot2
???
nRing3
???
MaxRing6
???
nHet2
???
fChar1
???
nRig18
???
Flexibility0.111
???
Stereo Centers1
???
TPSA12.89
???
logS-4.585
???
logP3.711
???
Medicinal Chemistry
QED0.771
???
SAscore3.51
???
SCscore3.729
???
Fsp30.312
???
NPscore-0.548
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.702
???
MDCK Permeability1.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB84.781%
???
VD4.642
???
BBB Penetration++
???
Fu26.096%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.346
???
T1/20.214
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI-
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors2.099
???
IGC501.653
???
LC50FM5.529
???
LC50DM9.839
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???