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CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCc3cc(O)ccc3C2)cc1
CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCc3cc(O)ccc3C2)cc1
Optimized 10
CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCc3cc(O)ccc3N(O)C2)cc1
C30H39N3O3
MolWeight489.3
TPSA68.2
logP5.92
QED0.33
SAscore3.24
Similarity0.83
CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCc3cc(O)ccc3N2CC)cc1
C31H41N3O2
MolWeight487.32
TPSA47.97
logP6.91
QED0.32
SAscore3.16
Similarity0.76
CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCc3cc(O)ccc3C23CNC3)cc1
C32H41N3O2
MolWeight499.32
TPSA56.76
logP5.3
QED0.34
SAscore3.8
Similarity0.76
CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCc3cc(O)ccc3N(C3CC3)C2=O)cc1
C33H41N3O3
MolWeight527.31
TPSA65.04
logP6.24
QED0.31
SAscore3.25
Similarity0.73
CCNCCc1ccc(CN(CC)c2cc(O)ccc2[C@@H]2CCC(=O)C2)cc1
C24H32N2O2
MolWeight380.25
TPSA52.57
logP4.76
QED0.63
SAscore2.96
Similarity0.7
CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCC(O)=CC2=O)cc1
C26H34N2O3
MolWeight422.26
TPSA61.8
logP5.24
QED0.54
SAscore3.23
Similarity0.68
CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCC(O)=CC2CO)cc1
C27H38N2O3
MolWeight438.29
TPSA64.96
logP5.24
QED0.44
SAscore3.58
Similarity0.64
CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCC(O)CNC2)cc1
C26H39N3O2
MolWeight425.3
TPSA56.76
logP3.85
QED0.51
SAscore3.3
Similarity0.64
CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCC(=O)N(O)CCNC2)cc1
C27H40N4O3
MolWeight468.31
TPSA77.07
logP2.93
QED0.37
SAscore3.7
Similarity0.64
CCNCCc1ccc(CN(CC)[C@@H]2CCc3cc(O)ccc3C2)cc1
C23H32N2O
MolWeight352.25
TPSA35.5
logP4.06
QED0.71
SAscore2.74
Similarity0.63
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)458.65
???
Molecular Refractivity (MR)141.28
???
Volume455
???
Density1.008
???
pKa7.163
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot10
???
nRing4
???
MaxRing10
???
nHet4
???
fChar0
???
nRig23
???
Flexibility0.435
???
Stereo Centers1
???
TPSA44.73
???
logS-6.221
???
logP5.852
???
Medicinal Chemistry
QED0.374
???
SAscore2.971
???
SCscore4.504
???
Fsp30.4
???
NPscore-0.047
???
Lipinski RuleRejected
???
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 Permeability0.644
???
MDCK Permeability8.6e-06
???
Pgp-inhibitor--
???
Pgp-substrate+++
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB100.000%
???
VD3.196
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL1.344
???
T1/20.991
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.084
???
IGC502.8
???
LC50FM6.422
???
LC50DM7.591
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???