BackBack |Pangu Molecule Optimizer
O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1
O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1
Optimized 10
O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccsc1
C18H19N3O3S
MolWeight357.44
TPSA64.09
logP1.91
QED0.85
SAscore2.89
Similarity0.75
O=C1CN(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1
C19H20N4O3
MolWeight352.39
TPSA67.33
logP1.9
QED0.85
SAscore2.48
Similarity0.7
O=C(O)C1C[C@H](N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1
C21H23N3O4
MolWeight381.43
TPSA84.32
logP1.77
QED0.84
SAscore3.09
Similarity0.7
O=C1C[C@@H](N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(F)cc1
C21H22FN3O2
MolWeight367.42
TPSA43.86
logP2.27
QED0.78
SAscore2.43
Similarity0.66
CC1C(=O)N(c2ccc(O)cc2)C(=O)C1N1CCN(c2cccnc2)CC1
C20H22N4O3
MolWeight366.42
TPSA76.98
logP1.49
QED0.83
SAscore3.12
Similarity0.58
O=C(C1CCN(c2ccc(O)cc2)CC1)N1CCN(c2ccccc2)C1=O
C21H23N3O3
MolWeight365.43
TPSA64.09
logP3.08
QED0.91
SAscore2.21
Similarity0.58
C=C(C)CN1CC(N2CCN(c3ccc(O)cc3)CC2)c2ccccc21
C22H27N3O
MolWeight349.48
TPSA29.95
logP3.65
QED0.85
SAscore2.87
Similarity0.56
O=C1CC(N2CCN(Cc3ccccc3)CC2=O)CN1c1ccc(O)cc1
C21H23N3O3
MolWeight365.43
TPSA64.09
logP1.84
QED0.9
SAscore2.69
Similarity0.51
O=C(NC1CCN(C2CC(=O)N(c3ccccc3)C2=O)CC1)c1ccc(F)o1
C20H20FN3O4
MolWeight385.4
TPSA82.86
logP1.95
QED0.81
SAscore2.97
Similarity0.5
O=C(O)N1CC(N2CCN(c3ccccc3)CC2)C(c2ccccc2)C1=O
C21H23N3O3
MolWeight365.43
TPSA64.09
logP2.48
QED0.91
SAscore3.07
Similarity0.5
Total 161768 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)351.41
???
Molecular Refractivity (MR)99.233
???
Volume317
???
Density1.109
???
pKa7.318
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot3
???
nRing4
???
MaxRing6
???
nHet6
???
fChar0
???
nRig25
???
Flexibility0.12
???
Stereo Centers1
???
TPSA64.09
???
logS-2.904
???
logP1.846
???
Medicinal Chemistry
QED0.855
???
SAscore2.495
???
SCscore3.666
???
Fsp30.3
???
NPscore-0.897
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.875
???
MDCK Permeability2.8e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB70.306%
???
VD0.743
???
BBB Penetration++
???
Fu50.486%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor--
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL0.563
???
T1/20.554
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.55
???
IGC500.907
???
LC50FM4.203
???
LC50DM7.39
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???