BackBack |Pangu Molecule Optimizer
O=C(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
O=C(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Optimized 10
O=C(O)C(F)(F)c1nnc(C(F)(F)F)n1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C9HF14N3O2
MolWeight449.1
TPSA68.01
logP3.86
QED0.69
SAscore3.47
Similarity0.46
O=C(Cl)c1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF)cs1
C11H3ClF13NOS
MolWeight479.64
TPSA29.96
logP5.76
QED0.35
SAscore3.54
Similarity0.46
O=C1OC(C(F)(F)C(F)(F)C(F)(F)F)=C(C(F)(F)C(F)(F)F)C(F)(F)C1(F)F
C10F16O2
MolWeight456.08
TPSA26.3
logP5.1
QED0.44
SAscore3.91
Similarity0.39
O=C(Cl)C(F)(F)C(F)(F)C(F)(F)c1cn(C(C(F)F)C(F)(F)F)nc1F
C10H3ClF12N2O
MolWeight430.58
TPSA34.89
logP4.52
QED0.49
SAscore4.33
Similarity0.37
CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N1CCC(F)(C(F)(F)F)CC1
C12H11F12NO
MolWeight413.2
TPSA20.31
logP4.44
QED0.62
SAscore3.43
Similarity0.37
O=C(O)c1csc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)c1Cl
C11H3ClF10O4S
MolWeight456.64
TPSA74.6
logP4.82
QED0.58
SAscore3.29
Similarity0.36
COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=C(Cl)C=C(C(F)(F)C(=O)Cl)C1
C13H8Cl2F10O2
MolWeight457.09
TPSA26.3
logP5.4
QED0.36
SAscore3.9
Similarity0.33
C=CC(F)(F)c1ncc(C(F)F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)n1
C13H6F12N2O2
MolWeight450.18
TPSA63.08
logP4.77
QED0.46
SAscore3.7
Similarity0.33
O=C(Cl)C(F)(F)C(F)(F)C(F)(F)C1(O)CC=C2NCCC2=C(C(F)(F)F)C1
C14H11ClF9NO2
MolWeight431.68
TPSA49.33
logP3.92
QED0.52
SAscore4.47
Similarity0.31
CC1(C)C(F)(C(F)(F)C(=O)C(=O)O)CC1(F)C(F)(F)C(F)(F)C(F)(F)C(N)(F)F
C13H11F12NO3
MolWeight457.21
TPSA80.39
logP3.58
QED0.35
SAscore4.7
Similarity0.31
Total 319467 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)482.52
???
Molecular Refractivity (MR)51.544
???
Volume267
???
Density1.807
???
pKa4.393
???
Check Acidacid
???
nHA1
???
nHD0
???
nRot7
???
nRing0
???
MaxRing0
???
nHet19
???
fChar0
???
nRig1
???
Flexibility7.0
???
Stereo Centers0
???
TPSA17.07
???
logS-6.593
???
logP5.761
???
Medicinal Chemistry
QED0.333
???
SAscore2.82
???
SCscore1.484
???
Fsp30.889
???
NPscore-0.328
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.339
???
MDCK Permeability1.5e-05
???
Pgp-inhibitor++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB99.549%
???
VD1.46
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor+
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.182
???
T1/20.922
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI-
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.613
???
IGC502.556
???
LC50FM6.176
???
LC50DM6.255
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule4 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???