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CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
Optimized 10
CCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
C23H29N3OS
MolWeight395.2
TPSA26.79
logP4.33
QED0.67
SAscore2.35
Similarity0.9
CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1[S@@]2=O
C24H31N3O2S
MolWeight425.21
TPSA43.86
logP3.68
QED0.63
SAscore3.1
Similarity0.75
CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2(=O)=O
C24H31N3O3S
MolWeight441.21
TPSA60.93
logP3.21
QED0.61
SAscore2.56
Similarity0.74
CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1C2NCCN
C27H39N5O
MolWeight449.32
TPSA64.84
logP3.07
QED0.54
SAscore3.1
Similarity0.69
CCCC(=O)c1cc2cc(c1)N(CCCN1CCN(C)CC1)c1ccccc1-2
C24H31N3O
MolWeight377.25
TPSA26.79
logP4.32
QED0.67
SAscore3.07
Similarity0.67
CCCC(=O)c1ccc2c3ccccc3n(CCCN3CCN(C)CC3)c2c1
C24H31N3O
MolWeight377.25
TPSA28.48
logP4.38
QED0.57
SAscore2.19
Similarity0.67
CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)CCN2C(=O)c1ccccc1F
C27H35FN4O2
MolWeight466.27
TPSA47.1
logP3.78
QED0.55
SAscore2.5
Similarity0.62
CCCC(=O)c1ccc2c(c1)N(CCCN(C)CCN(C)C)c1ccccc1S2
C24H33N3OS
MolWeight411.23
TPSA26.79
logP4.83
QED0.5
SAscore2.48
Similarity0.6
CCCC(=O)c1ccc2ccc(=O)n(CCCN3CCN(C)CC3)c2c1
C21H29N3O2
MolWeight355.23
TPSA45.55
logP2.66
QED0.72
SAscore2.26
Similarity0.6
CCCC(=O)c1ccc2ccn(CCCN3CCN(C)CC3)c2c1
C20H29N3O
MolWeight327.23
TPSA28.48
logP3.29
QED0.73
SAscore2.24
Similarity0.59
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)409.6
???
Molecular Refractivity (MR)121.805
???
Volume387
???
Density1.058
???
pKa5.577
???
Check Acidbase
???
nHA5
???
nHD0
???
nRot7
???
nRing4
???
MaxRing14
???
nHet5
???
fChar0
???
nRig23
???
Flexibility0.304
???
Stereo Centers0
???
TPSA26.79
???
logS-4.425
???
logP4.91
???
Medicinal Chemistry
QED0.606
???
SAscore2.361
???
SCscore4.307
???
Fsp30.458
???
NPscore-1.128
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.074
???
MDCK Permeability1.9e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB83.730%
???
VD22.013
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor-
???
CYP3A4 substrate++
???
Excretion
CL1.162
???
T1/20.569
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.803
???
IGC502.121
???
LC50FM6.121
???
LC50DM7.287
???
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 Rule1 alert(s)
???
Genotoxic Carcinogenicity Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???