BackBack |Pangu Molecule Optimizer
C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
Optimized 10
C#Cc1nc2cc(-c3ccc(O)c4cnc(OCC56CCCCN(CCC5)C6=O)nc34)ccc2c(F)c1F
C29H24F2N4O3
MolWeight514.53
TPSA88.44
logP4.98
QED0.39
SAscore4.83
Similarity0.36
C#Cc1c(F)ccc2cc(F)cc(C#CC(F)=Cc3ccnc(OC4CCC45CCCN4CC(C5)C45CN5)c3)c12
C33H28F3N3O
MolWeight539.6
TPSA47.3
logP5.8
QED0.34
SAscore6.55
Similarity0.34
Cc1c(F)cc(F)c(F)c1-c1cccc(O)c1N1CCCc2cc(OCC3CC4CC(F)CN(C3)C4)nnc21
C29H30F4N4O2
MolWeight542.58
TPSA61.72
logP5.72
QED0.33
SAscore5.31
Similarity0.31
C#Cc1c(F)ccc2cc(COC3=CC=C4C=CC(C(F)CN5CCC6(CC(N)C6)C[C@@H]5F)=NC43)cc(F)c12
C31H29F4N3O
MolWeight535.59
TPSA50.85
logP5.66
QED0.29
SAscore5.56
Similarity0.3
C#Cc1cccc(CCCCCN2C[C@H]3CCCN(c4nc([C@]5(O)CCC[C@H]5C)cc(F)c4F)C[C@H]3C2)c1
C32H41F2N3O
MolWeight521.7
TPSA39.6
logP5.91
QED0.35
SAscore4.28
Similarity0.3
Cc1ccccc(O)cc2[nH]c3c(c2c1F)=NC=CC(N1CCC(F)C1)=NC=3c1cc(CC23CCC(C2)N3)cnc1C=N
C33H33F2N7O
MolWeight581.67
TPSA112.75
logP4.02
QED0.35
SAscore6.31
Similarity0.3
CCc1c(F)ccc2cc(F)cc(COC3=CC(O)=CC4=NC3C3CCC5(CCCN(c6ncccn6)C5)C4C3)c12
C33H34F2N4O2
MolWeight556.66
TPSA70.84
logP6.85
QED0.37
SAscore6.21
Similarity0.29
O=c1[nH]c2cc(F)cc(F)c2c2cccc(-c3cc(Cl)nc(N4CCN5CCCC(C5)C4)c3C3CC3)c12
C29H27ClF2N4O
MolWeight521.01
TPSA52.23
logP6.08
QED0.26
SAscore4.52
Similarity0.29
C#Cc1c(F)ccc2[nH]nc(COC(=O)c3ccc4c(c3)c(C)nc(=O)n4C3C(=O)C4CCC3CC4)c12
C28H23FN4O4
MolWeight498.51
TPSA106.94
logP3.99
QED0.34
SAscore4.48
Similarity0.27
C#Cc1nccc(-c2nc(OCC3CCC(F)(F)C3)c(F)cc2C(=O)N2CCC[C@H]2C(=O)O)c1C(C)(F)F
C26H24F5N3O4
MolWeight537.49
TPSA92.62
logP4.88
QED0.4
SAscore4.22
Similarity0.26
Total 288042 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)600.65
???
Molecular Refractivity (MR)160.495
???
Volume510
???
Density1.178
???
pKa5.867
???
Check Acidbase
???
nHA8
???
nHD2
???
nRot5
???
nRing8
???
MaxRing10
???
nHet11
???
fChar0
???
nRig41
???
Flexibility0.122
???
Stereo Centers4
???
TPSA86.64
???
logS-4.273
???
logP4.706
???
Medicinal Chemistry
QED0.319
???
SAscore5.794
???
SCscore4.984
???
Fsp30.424
???
NPscore-0.186
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.837
???
MDCK Permeability-8.1e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%-
???
F30%---
???
Distribution
PPB96.897%
???
VD3.297
???
BBB Penetration---
???
Fu26.622%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+
???
CYP3A4 substrate++
???
Excretion
CL3.352
???
T1/20.72
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.714
???
IGC501.72
???
LC50FM5.794
???
LC50DM5.902
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule2 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor--
???