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O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
Optimized 10
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CCOCC2)c1
C19H18Cl2F2N2O4
MolWeight446.06
TPSA69.68
logP4.09
QED0.64
SAscore2.5
Similarity0.86
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CN2)c1
C16H13Cl2F2N3O3
MolWeight403.03
TPSA82.39
logP3.15
QED0.69
SAscore2.98
Similarity0.82
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2COCCO2)c1
C18H16Cl2F2N2O5
MolWeight448.04
TPSA78.91
logP3.12
QED0.69
SAscore3.02
Similarity0.75
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)n1
C16H13Cl2F2N3O3
MolWeight403.03
TPSA73.34
logP3.93
QED0.74
SAscore2.67
Similarity0.73
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2(O)CCC2)c1
C18H16Cl2F2N2O4
MolWeight432.05
TPSA80.68
logP3.77
QED0.67
SAscore2.59
Similarity0.73
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OC2CCOCC2)c1
C18H16Cl2F2N2O4
MolWeight432.05
TPSA69.68
logP3.92
QED0.71
SAscore2.51
Similarity0.72
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCC2OCCO2)c1
C18H16Cl2F2N2O5
MolWeight448.04
TPSA78.91
logP3.63
QED0.64
SAscore2.69
Similarity0.71
O=C(CN1CCOCC1)Oc1cc(C(=O)Nc2c(Cl)cncc2Cl)ccc1OC(F)F
C19H17Cl2F2N3O5
MolWeight475.05
TPSA89.99
logP3.27
QED0.48
SAscore2.53
Similarity0.62
O=C(Nc1ccc(OC(F)F)c(OCC2CC2)c1F)C(=O)Nc1c(Cl)cncc1Cl
C18H14Cl2F3N3O4
MolWeight463.03
TPSA89.55
logP3.89
QED0.59
SAscore2.75
Similarity0.62
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC2CC2)cc1
C15H12Cl2N2O2
MolWeight322.03
TPSA51.22
logP3.76
QED0.92
SAscore2.06
Similarity0.52
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)403.21
???
Molecular Refractivity (MR)93.503
???
Volume317
???
Density1.272
???
pKa5.659
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot7
???
nRing3
???
MaxRing6
???
nHet9
???
fChar0
???
nRig16
???
Flexibility0.438
???
Stereo Centers0
???
TPSA60.45
???
logS-4.794
???
logP5.031
???
Medicinal Chemistry
QED0.705
???
SAscore2.351
???
SCscore3.859
???
Fsp30.294
???
NPscore-1.556
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.288
???
MDCK Permeability1.9e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB92.635%
???
VD1.678
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL1.268
???
T1/20.954
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization---
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.713
???
IGC502.011
???
LC50FM6.302
???
LC50DM7.764
???
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 Rule6 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor--
???