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N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)c1
N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)c1
Optimized 10
NCc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)c1
C20H16Cl2N4O2
MolWeight414.07
TPSA86.05
logP4.61
QED0.46
SAscore2.58
Similarity0.8
N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)n1
C19H11Cl2N5O2
MolWeight411.03
TPSA96.71
logP4.62
QED0.5
SAscore2.87
Similarity0.76
N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ncccc34)cc3c2OCO3)c1
C21H13ClN4O4
MolWeight420.06
TPSA102.28
logP4.22
QED0.5
SAscore2.88
Similarity0.71
Cn1c(Oc2cc(Cl)cc(C#N)c2)cc(OCc2n[nH]c3ncccc23)cc1=O
C20H14ClN5O3
MolWeight407.08
TPSA105.82
logP3.34
QED0.54
SAscore3.03
Similarity0.69
N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c(Cl)c3Oc3ncccc3Cl)ccc2N)c1
C22H14Cl3N5O3
MolWeight501.02
TPSA119.07
logP5.71
QED0.28
SAscore2.99
Similarity0.67
N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]cnc(Cl)cc(Cl)c3O)ccc2Cl)c1
C20H12Cl4N4O3
MolWeight495.97
TPSA104.05
logP5.92
QED0.42
SAscore3.49
Similarity0.63
N#Cc1cc(Cl)cc(OC[C@H](OCc2n[nH]c3ncccc23)c2ccc(Cl)cn2)c1
C21H15Cl2N5O2
MolWeight439.06
TPSA96.71
logP4.16
QED0.44
SAscore3.44
Similarity0.63
N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c(Oc4ncnc5ccccc45)n3)ccc2Cl)c1
C24H14Cl2N6O3
MolWeight504.05
TPSA118.83
logP5.44
QED0.28
SAscore2.98
Similarity0.61
N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4nccnc34)ccc2Cl)n1
C18H10Cl2N6O2
MolWeight412.02
TPSA109.6
logP4.24
QED0.52
SAscore3.04
Similarity0.59
N#Cc1cc(Cl)cc(OCc2n[nH]c(=O)c3ncccc23)c1
C15H9ClN4O2
MolWeight312.04
TPSA91.66
logP1.93
QED0.8
SAscore2.61
Similarity0.58
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)411.25
???
Molecular Refractivity (MR)105.914
???
Volume327
???
Density1.258
???
pKa5.319
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot5
???
nRing4
???
MaxRing9
???
nHet8
???
fChar0
???
nRig23
???
Flexibility0.217
???
Stereo Centers0
???
TPSA83.82
???
logS-5.489
???
logP5.508
???
Medicinal Chemistry
QED0.468
???
SAscore2.622
???
SCscore4.187
???
Fsp30.05
???
NPscore-1.627
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.573
???
MDCK Permeability2.0e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.957%
???
VD6.805
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor-
???
CYP3A4 substrate++
???
Excretion
CL0.779
???
T1/20.855
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors2.637
???
IGC502.559
???
LC50FM6.375
???
LC50DM7.962
???
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 Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???