BackBack |Pangu Molecule Optimizer
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#Cc4ccccc4)o3)CC1)OCO2
C26H24N2O4
MolWeight428.17
TPSA77.93
logP3.86
QED0.63
SAscore3.4
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(C#Cc4ccccc4)o3)CC1)OC2=O
C26H22N2O4
MolWeight426.16
TPSA85.77
logP3.39
QED0.5
SAscore3.3
Similarity0.74
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#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)c3ccc(C#Cc4ccc(C(=O)O)cc4)o3)CC1)COC2
C28H26N2O5
MolWeight470.18
TPSA106.0
logP3.3
QED0.57
SAscore3.42
Similarity0.64
NCc1ccc2c(c1)C1(CCN(C(=O)C#Cc3ccccc3)C1)CO2
C21H20N2O2
MolWeight332.15
TPSA55.56
logP2.45
QED0.81
SAscore3.64
Similarity0.64
NCc1ccc2c(c1)CN(C(=O)c1ccc(C#Cc3ccccc3)o1)C2
C22H18N2O2
MolWeight342.14
TPSA59.47
logP3.09
QED0.73
SAscore2.54
Similarity0.64
Total 288765 visits to this website since August 23rd, 2021
©2021 Huaweicloud.com 版权所有免责声明数据来源声明
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)412.49
???
Molecular Refractivity (MR)117.774
???
Volume378
???
Density1.091
???
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---
???