BackBack |Pangu Molecule Optimizer
c1ccc(-c2c[nH]c3ncc(C4CN(C5CCCC5)C4)cc23)cc1
c1ccc(-c2c[nH]c3ncc(C4CN(C5CCCC5)C4)cc23)cc1
Optimized 10
C1=NC(c2ccccc2)=CNc2ncc(C3CN(C4CCCC4)C3)cc21
C22H24N4
MolWeight344.46
TPSA40.52
logP4.27
QED0.9
SAscore3.07
Similarity0.64
Fc1ccccc1-c1nc(C2CN(C3CCCC3)C2)c2cc[nH]c2n1
C20H21FN4
MolWeight336.41
TPSA44.81
logP4.11
QED0.78
SAscore2.62
Similarity0.5
O=c1cc(C2CN(C3CCOC3)C2)cc(OCF)c(-c2ccccc2)c1
C21H22FNO3
MolWeight355.41
TPSA38.77
logP3.21
QED0.83
SAscore3.17
Similarity0.45
COc1ccc(-c2ccccc2)cc1-c1cnn(C2CCCC2)c1O
C21H22N2O2
MolWeight334.42
TPSA47.28
logP5.05
QED0.73
SAscore2.26
Similarity0.43
CC(C)Cc1c[nH]c2ncc(CN3CCC(c4ccccc4)C3)cc12
C22H27N3
MolWeight333.48
TPSA31.92
logP4.75
QED0.73
SAscore2.73
Similarity0.41
O=C1CN(C2CC2)CC1c1ccc2ncc(-c3ccccc3)cc2c1
C22H20N2O
MolWeight328.41
TPSA33.2
logP4.03
QED0.73
SAscore2.85
Similarity0.41
c1ccc(-c2ccncc2C2CN(CC3CCCCC3)CCO2)cc1
C22H28N2O
MolWeight336.48
TPSA25.36
logP4.7
QED0.81
SAscore2.76
Similarity0.4
C(=Cc1ccccc1)N=c1nc(C2CC2)c(OC2CN(C3CCC3)C2)c[nH]1
C22H26N4O
MolWeight362.48
TPSA53.51
logP3.47
QED0.86
SAscore3.23
Similarity0.39
NC(=O)c1c(CCn2nc(-c3ccccc3)cc2C2CCCC2)c[nH]c1O
C21H24N4O2
MolWeight364.45
TPSA96.93
logP3.58
QED0.62
SAscore2.71
Similarity0.38
CCN(Cc1cc(C(O)CO)c(-c2ccccc2)cn1)C1CCCC1
C21H28N2O2
MolWeight340.47
TPSA56.59
logP3.54
QED0.81
SAscore2.98
Similarity0.38
Total 161741 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)317.44
???
Molecular Refractivity (MR)98.1
???
Volume303
???
Density1.048
???
pKa5.382
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot3
???
nRing5
???
MaxRing9
???
nHet3
???
fChar0
???
nRig25
???
Flexibility0.12
???
Stereo Centers0
???
TPSA31.92
???
logS-4.88
???
logP4.572
???
Medicinal Chemistry
QED0.767
???
SAscore2.403
???
SCscore4.301
???
Fsp30.381
???
NPscore-0.346
???
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 Permeability1.576
???
MDCK Permeability2.4e-05
???
Pgp-inhibitor--
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.106%
???
VD6.709
???
BBB Penetration+++
???
Fu0.878%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+
???
CYP3A4 inhibitor+
???
CYP3A4 substrate---
???
Excretion
CL1.308
???
T1/20.012
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.354
???
IGC502.225
???
LC50FM5.652
???
LC50DM9.137
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???