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CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
Optimized 10
CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CC2=O)C1
C25H28Cl2N2O2
MolWeight458.15
TPSA40.62
logP4.85
QED0.58
SAscore3.68
Similarity0.57
CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccccc3)CCC(Cl)C2)C1
C27H35ClN2O
MolWeight438.24
TPSA23.55
logP5.33
QED0.53
SAscore3.87
Similarity0.54
CC(=O)N(C)C1(c2ccccc2)CCN(CCC2CNCCCN2C(=O)c2ccccc2)C1
C27H36N4O2
MolWeight448.28
TPSA55.89
logP2.7
QED0.74
SAscore3.46
Similarity0.52
CC(=O)N(C)C1(c2ccccc2)CCN(CCCN2CCCN(C(=O)c3ccc(Cl)cc3)C2=O)C1
C27H33ClN4O3
MolWeight496.22
TPSA64.17
logP4.14
QED0.58
SAscore3.26
Similarity0.51
CC(=O)N(C)C1(c2ccccc2)CCN(CCCC(=O)N2CCCC2)CC1
C22H33N3O2
MolWeight371.26
TPSA43.86
logP2.71
QED0.77
SAscore2.47
Similarity0.5
CC(=O)N(C)C1(c2ccccc2)CCN(CCCN2Cc3cc(Cl)ccc3C2=O)CC1
C25H30ClN3O2
MolWeight439.2
TPSA43.86
logP3.67
QED0.68
SAscore2.69
Similarity0.5
CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C](CCC(N)=O)c2ccccc2)C1
C26H34N3O2
MolWeight420.27
TPSA66.64
logP3.1
QED0.64
SAscore3.38
Similarity0.49
CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(C(=O)O)CCCNC2)CC1
C23H35N3O3
MolWeight401.27
TPSA72.88
logP2.6
QED0.73
SAscore3.34
Similarity0.49
CC(=O)N(C)C1(c2ccccc2)CCN(CCC(=O)N2CCCCC2)CC1
C22H33N3O2
MolWeight371.26
TPSA43.86
logP2.51
QED0.8
SAscore2.46
Similarity0.47
CC(=O)N(C)C1(c2ccccc2)CCN(CC2C[C](c3ccccc3)CN2)CC1
C25H32N3O
MolWeight390.25
TPSA35.58
logP3.05
QED0.85
SAscore3.41
Similarity0.47
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)606.64
???
Molecular Refractivity (MR)171.191
???
Volume551
???
Density1.101
???
pKa4.996
???
Check Acidbase
???
nHA3
???
nHD0
???
nRot8
???
nRing5
???
MaxRing6
???
nHet7
???
fChar0
???
nRig32
???
Flexibility0.25
???
Stereo Centers1
???
TPSA43.86
???
logS-4.598
???
logP7.417
???
Medicinal Chemistry
QED0.268
???
SAscore3.338
???
SCscore4.999
???
Fsp30.429
???
NPscore-0.608
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.825
???
MDCK Permeability-1.5e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB97.455%
???
VD0.725
???
BBB Penetration++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL2.098
???
T1/20.985
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.097
???
IGC502.437
???
LC50FM5.973
???
LC50DM5.749
???
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 Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor++
???
HIV inhibitor---
???