BackBack |Pangu Molecule Optimizer
COc1ccc2sc3c(c2c1)NC[C@@H](CN)NC3=O
COc1ccc2sc3c(c2c1)NC[C@@H](CN)NC3=O
Optimized 10
COc1ccc2c3c(sc2c1)C(=O)N[C@H](CN)CN3
C13H15N3O2S
MolWeight277.09
TPSA76.38
logP1.29
QED0.78
SAscore3.42
Similarity0.86
COc1ccc2sc3c(c2c1)NC[C@@H](CN)NC(=O)NC3=O
C14H16N4O3S
MolWeight320.09
TPSA105.48
logP1.21
QED0.66
SAscore3.89
Similarity0.81
COc1ccc2sc3c(c2c1)C[C@H](CN)NC3=O
C13H14N2O2S
MolWeight262.08
TPSA64.35
logP1.57
QED0.86
SAscore3.27
Similarity0.72
COc1ccc2sc3c(c2c1)NC[C@@H](CN)NC=C(C)C3=O
C16H19N3O2S
MolWeight317.12
TPSA76.38
logP2.23
QED0.79
SAscore4.15
Similarity0.71
COc1ccc2sc3c(c2c1)NC[C@@H](CN)NC(=O)C=C(CN)NC3=O
C17H21N5O3S
MolWeight375.14
TPSA131.5
logP0.24
QED0.53
SAscore4.35
Similarity0.69
COc1ccc2sc3c(c2c1)NC[C@@H](CN)NC(=O)C1=C3NC[C@H]1CN
C18H23N5O2S
MolWeight373.16
TPSA114.43
logP0.93
QED0.54
SAscore4.69
Similarity0.68
COC=CNN=C1C(=O)N[C@H](CN)CNc2c1sc1ccc(OC)cc21
C17H21N5O3S
MolWeight375.14
TPSA110.0
logP1.57
QED0.46
SAscore4.16
Similarity0.68
COCCN=C1N[C@H](CN)CNc2c1sc1ccc(OC)cc21
C16H22N4O2S
MolWeight334.15
TPSA80.9
logP1.9
QED0.72
SAscore3.84
Similarity0.67
COc1ccc2sc3c(c2c1)NC[C@@H](CN)Nc1c(cnn1C)C3=O
C17H19N5O2S
MolWeight357.13
TPSA94.2
logP2.46
QED0.65
SAscore4.2
Similarity0.67
COc1ccc2sc3c(c2c1)NC[C@@H](CN)NC(=O)N3CCNC=O
C16H21N5O3S
MolWeight363.14
TPSA108.72
logP0.51
QED0.45
SAscore3.77
Similarity0.6
Total 288656 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)277.35
???
Molecular Refractivity (MR)77.175
???
Volume239
???
Density1.16
???
pKa8.383
???
Check Acidbase
???
nHA5
???
nHD3
???
nRot2
???
nRing3
???
MaxRing14
???
nHet6
???
fChar0
???
nRig17
???
Flexibility0.118
???
Stereo Centers1
???
TPSA76.38
???
logS-3.791
???
logP1.392
???
Medicinal Chemistry
QED0.775
???
SAscore3.385
???
SCscore3.818
???
Fsp30.308
???
NPscore-0.235
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.857
???
MDCK Permeability-7.5e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB72.727%
???
VD1.877
???
BBB Penetration+
???
Fu67.150%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+
???
Excretion
CL1.384
???
T1/20.99
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.828
???
IGC50-0.128
???
LC50FM4.396
???
LC50DM10.211
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???