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C1=c2cccc3c2=[C+](C2CCCCC4CC5CCCCCC5CCC42)(CCCC3)c2ccccc21
C1=c2cccc3c2=[C+](C2CCCCC4CC5CCCCCC5CCC42)(CCCC3)c2ccccc21
Optimized 10
C[C+](C1=c2ccccc2=CC=CC=C1)C1CCCCCCC1C1CCCC2CCCCC2C1
C33H45+
MolWeight441.72
TPSA0.0
logP7.92
QED0.42
SAscore4.66
Similarity0.5
O=C1c2ccc3ccccc3c2N2CCCCC3CCCCC4CCC4C3C1CCCC2
C30H39NO
MolWeight429.65
TPSA20.31
logP7.65
QED0.43
SAscore4.93
Similarity0.45
C1=CC2=C(C=c3ccccc3=CC=C(C3CCCCCCC4CCCCC43)C=N1)CCCC2
C32H41N
MolWeight439.69
TPSA12.36
logP7.42
QED0.43
SAscore4.74
Similarity0.43
CC1(C#N)CCCCC2CCCCC2CCCc2ccc(cc2)-c2ccccc2CCC1
C31H41N
MolWeight427.68
TPSA23.79
logP8.91
QED0.41
SAscore4.67
Similarity0.42
O=C1/C=C\C2C[C@H](N3CCCC[C@H]3CC3CCCCC3)CCCCC2CCc2ccccc21
C31H45NO
MolWeight447.71
TPSA20.31
logP7.76
QED0.47
SAscore4.3
Similarity0.42
O=C1C(=C2C=C2)N(C2CCCCCCCCCC3CCCCC3CCNCC2)c2ccccc21
C31H44N2O
MolWeight460.71
TPSA32.34
logP7.58
QED0.44
SAscore4.01
Similarity0.41
CC1CCC2(C3CCCCC4CCCCCC4CC3)C=C1N(C1CC1)c1ccccc12
C30H43N
MolWeight417.68
TPSA3.24
logP8.39
QED0.47
SAscore5.26
Similarity0.41
C(=CC1CCCCC2C=c3ccccc3=COC2CCCC1)c1ccc2c(c1)CCCCC2
C32H40O
MolWeight440.67
TPSA9.23
logP6.95
QED0.46
SAscore4.37
Similarity0.41
COc1ccc2c3ccccc3n(CC3CCCCCC4CCCCC4CC3)c2cc1=O
C29H37NO2
MolWeight431.62
TPSA31.23
logP7.33
QED0.43
SAscore3.71
Similarity0.4
CC1=CC=CC=C2C=CC(C3CCCCC3C3CCCC4CCCCC4C3)=CC=C2[N+]1=O
C30H40NO+
MolWeight430.66
TPSA20.08
logP8.35
QED0.4
SAscore4.77
Similarity0.39
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)465.75
???
Molecular Refractivity (MR)146.891
???
VolumeNone
???
DensityNone
???
pKa5.836
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing7
???
MaxRing17
???
nHet0
???
fChar1
???
nRig40
???
Flexibility0.025
???
Stereo Centers6
???
TPSA0.0
???
logS-7.164
???
logP7.69
???
Medicinal Chemistry
QED0.379
???
SAscore4.952
???
SCscore4.502
???
Fsp30.629
???
NPscore0.418
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.824
???
MDCK Permeability4.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%-
???
F30%---
???
Distribution
PPB85.541%
???
VD0.847
???
BBB Penetration++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.886
???
T1/20.876
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors2.197
???
IGC502.088
???
LC50FM7.051
???
LC50DM7.625
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor++
???
HIV inhibitor---
???