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NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2
NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2
Optimized 10
NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#CC=Cc4ccccc4)o3)CC1)CO2
C28H26N2O3
MolWeight438.19
TPSA68.7
logP4.56
QED0.62
SAscore3.46
Similarity0.81
O=C(c1ccc(C#Cc2ccccc2)o1)N1CCC2(CC1)COc1ccccc12
C25H21NO3
MolWeight383.15
TPSA42.68
logP4.35
QED0.59
SAscore3.11
Similarity0.79
NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(COc4ccccc4)o3)CC1)CO2
C25H26N2O4
MolWeight418.19
TPSA77.93
logP4.13
QED0.68
SAscore2.96
Similarity0.73
NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)C(=O)N2
C26H23N3O3
MolWeight425.17
TPSA88.57
logP3.43
QED0.62
SAscore3.29
Similarity0.72
NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4[N+]=O)o3)C1)CO2
C25H21N3O4+
MolWeight427.15
TPSA99.87
logP2.66
QED0.65
SAscore4.26
Similarity0.7
NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#CC=Cc4ccccc4)o3)CC1)COC2
C29H28N2O3
MolWeight452.21
TPSA68.7
logP4.38
QED0.59
SAscore3.56
Similarity0.68
NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4cc5ccccc5o4)o3)CC1)COC2=O
C29H24N2O5
MolWeight480.17
TPSA98.91
logP4.21
QED0.34
SAscore3.61
Similarity0.68
NCc1ccc2c(c1)C1(CCN(C#Cc3ccccc3)CC1)CO2
C21H22N2O
MolWeight318.17
TPSA38.49
logP3.24
QED0.82
SAscore3.32
Similarity0.65
NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)o3)CC1)CO2
C18H19ClN2O3
MolWeight346.11
TPSA68.7
logP2.96
QED0.91
SAscore3.13
Similarity0.65
NCc1ccc2c(c1)C1(CCN(C(=O)C#Cc3ccccc3)C1)CO2
C21H20N2O2
MolWeight332.15
TPSA55.56
logP2.45
QED0.81
SAscore3.64
Similarity0.64
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)412.49
???
Molecular Refractivity (MR)117.774
???
Volume376
???
Density1.097
???
pKa5.771
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot2
???
nRing5
???
MaxRing9
???
nHet5
???
fChar0
???
nRig29
???
Flexibility0.069
???
Stereo Centers0
???
TPSA68.7
???
logS-5.28
???
logP3.705
???
Medicinal Chemistry
QED0.652
???
SAscore3.255
???
SCscore4.414
???
Fsp30.269
???
NPscore-0.591
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.214
???
MDCK Permeability2.2e-05
???
Pgp-inhibitor++
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD1.911
???
BBB Penetration-
???
Fu19.659%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate-
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+
???
Excretion
CL1.006
???
T1/20.989
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.862
???
IGC502.293
???
LC50FM6.409
???
LC50DM8.096
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???