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CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O
CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O
Optimized 10
CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2NC(=O)CNC1=O
C20H17ClFN3O4
MolWeight417.09
TPSA96.86
logP2.06
QED0.59
SAscore3.6
Similarity0.82
CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2NC(=O)NC(=O)NC1=O
C20H16ClFN4O5
MolWeight446.08
TPSA125.96
logP2.79
QED0.49
SAscore3.69
Similarity0.79
CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2C1=O
C18H13ClFNO3
MolWeight345.06
TPSA55.73
logP3.47
QED0.63
SAscore2.9
Similarity0.78
CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2NC(=O)CCC1=O
C21H18ClFN2O4
MolWeight416.09
TPSA84.83
logP3.07
QED0.61
SAscore3.54
Similarity0.78
CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2NCCOC1=O
C20H18ClFN2O4
MolWeight404.09
TPSA76.99
logP2.39
QED0.63
SAscore3.62
Similarity0.75
CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2Nc2cc(F)ccc2NC1=O
C24H18ClF2N3O3
MolWeight469.1
TPSA79.79
logP4.66
QED0.41
SAscore3.59
Similarity0.75
CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2SC1=O
C18H13ClFNO3S
MolWeight377.03
TPSA55.73
logP3.82
QED0.6
SAscore3.11
Similarity0.75
CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2NS1(=O)=O
C17H14ClFN2O4S
MolWeight396.03
TPSA84.83
logP2.95
QED0.81
SAscore3.34
Similarity0.71
CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1C(=O)OC
C20H18ClFN2O4
MolWeight404.09
TPSA76.99
logP2.92
QED0.79
SAscore3.4
Similarity0.66
CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2N1N
C17H15ClFN3O2
MolWeight347.08
TPSA67.92
logP2.59
QED0.68
SAscore3.09
Similarity0.65
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)360.77
???
Molecular Refractivity (MR)92.542
???
Volume295
???
Density1.223
???
pKa7.445
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot3
???
nRing3
???
MaxRing11
???
nHet7
???
fChar0
???
nRig20
???
Flexibility0.15
???
Stereo Centers1
???
TPSA67.76
???
logS-4.589
???
logP3.2
???
Medicinal Chemistry
QED0.675
???
SAscore2.947
???
SCscore3.071
???
Fsp30.167
???
NPscore-0.722
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.999
???
MDCK Permeability-7.7e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB84.606%
???
VD1.119
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL0.495
???
T1/20.45
???
Toxicity
hERG Blockers-
???
H-HT-
???
DILI+
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.408
???
IGC501.442
???
LC50FM6.02
???
LC50DM7.731
???
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 Rule1 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???