BackBack |Pangu Molecule Optimizer
Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12
Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12
Optimized 10
Clc1c[nH]c2ncnc(N3CCc4scnc4C3)c12
C12H10ClN5S
MolWeight291.03
TPSA57.7
logP2.44
QED0.75
SAscore3.16
Similarity0.7
Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4[C@H](C4CC4)C3)c12
C16H17ClN6
MolWeight328.12
TPSA73.49
logP2.86
QED0.76
SAscore3.54
Similarity0.66
ClC1=CC2CN(c3ncnc4[nH]cc(Cl)c34)CCc3[nH]cnc3CC2=N1
C17H15Cl2N7
MolWeight387.08
TPSA85.85
logP2.99
QED0.63
SAscore4.65
Similarity0.65
CN1CCc2nc[nH]c2CCN(c2ncnc3[nH]cc(Cl)c23)C1=O
C15H16ClN7O
MolWeight345.11
TPSA93.8
logP1.32
QED0.7
SAscore3.67
Similarity0.64
Clc1nccc2c1CN(c1ncnc3[nH]cc(Cl)c13)CCc1[nH]cnc1-2
C17H13Cl2N7
MolWeight385.06
TPSA86.38
logP2.6
QED0.49
SAscore3.28
Similarity0.63
Clc1c[nH]c2ncnc(N3CCc4[nH]cc(C5CC5)c4C3)c12
C16H16ClN5
MolWeight313.11
TPSA60.6
logP3.34
QED0.76
SAscore3.13
Similarity0.62
CN(C)c1n[nH]c2c1CN(c1ncnc3[nH]cc(Cl)c13)CC2
C14H16ClN7
MolWeight317.12
TPSA76.73
logP1.63
QED0.76
SAscore3.18
Similarity0.61
Clc1c[nH]cncnc(N2CCc3[nH]cnc3C2)c1Cl
C12H12Cl2N6
MolWeight310.05
TPSA73.49
logP2.0
QED0.85
SAscore3.84
Similarity0.61
C=C1C(Cl)=CNc2ncnc(N3CCc4[nH]cnc4C3)c21
C14H13ClN6
MolWeight300.09
TPSA69.73
logP1.81
QED0.85
SAscore3.76
Similarity0.6
ClC1=CNc2ncnc(N3CCc4[nH]cnc4C3)c2C=C1
C14H13ClN6
MolWeight300.09
TPSA69.73
logP1.86
QED0.85
SAscore3.68
Similarity0.59
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)274.72
???
Molecular Refractivity (MR)72.24
???
Volume224
???
Density1.226
???
pKa8.269
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot1
???
nRing4
???
MaxRing9
???
nHet7
???
fChar0
???
nRig20
???
Flexibility0.05
???
Stereo Centers0
???
TPSA73.49
???
logS-3.566
???
logP1.897
???
Medicinal Chemistry
QED0.711
???
SAscore3.144
???
SCscore4.034
???
Fsp30.25
???
NPscore-1.263
???
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 Permeability0.946
???
MDCK Permeability3.0e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB60.110%
???
VD2.138
???
BBB Penetration-
???
Fu42.005%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL1.264
???
T1/20.118
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity--
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.898
???
IGC501.275
???
LC50FM4.374
???
LC50DM10.504
???
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 Rule0 alert(s)
???
Skin Sensitization Rule0 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---
???