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COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
Optimized 10
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cnccc3C(=O)NC3CC3)cc1)CC2
C29H32N4O4
MolWeight500.24
TPSA92.79
logP3.2
QED0.46
SAscore2.43
Similarity0.54
COc1cc2c(cc1OC)C(=O)N(CCc1ccc(NC(=O)c3cnc4cccc5c4c3CC5)cc1)C2
C30H27N3O4
MolWeight493.2
TPSA80.76
logP4.3
QED0.4
SAscore2.65
Similarity0.51
COc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1NC(=O)c1cnccn1
C25H28N4O4
MolWeight448.21
TPSA85.81
logP3.16
QED0.57
SAscore2.37
Similarity0.5
CCC(=O)Nc1cc(OC)ccc1NC(=O)CCN1CCc2cc(OC)c(OC)cc2C1
C24H31N3O5
MolWeight441.23
TPSA89.13
logP3.0
QED0.62
SAscore2.26
Similarity0.42
COc1cc2cc(c1OC)CN(CCC=C1C=CC(NC(=O)c3cnc4ccccc4c3)=C1)C2
C28H27N3O3
MolWeight453.21
TPSA63.69
logP4.27
QED0.56
SAscore3.81
Similarity0.42
COc1cc2c(cc1OC)CN(CCC(=O)Nc1ccc3[nH]c(=O)c4cnccc4c3c1)CC2
C26H26N4O4
MolWeight458.2
TPSA96.55
logP2.86
QED0.43
SAscore2.51
Similarity0.41
COc1cc2c(cc1OC)CN(CCC(=O)NC1=CN=C(c3ccccc3)C1)CC2
C24H27N3O3
MolWeight405.21
TPSA63.16
logP2.67
QED0.77
SAscore2.71
Similarity0.4
COc1cc(C2CC2)c(NC(=O)CCN2CCc3cc(OC)c(OC)cc3C2)cn1
C23H29N3O4
MolWeight411.22
TPSA72.92
logP2.72
QED0.72
SAscore2.49
Similarity0.39
COc1cc2c(cc1OC)CN(CCc1cnc(OC)c3ccccc13)C2
C22H24N2O3
MolWeight364.18
TPSA43.82
logP3.86
QED0.67
SAscore2.36
Similarity0.38
COc1cc2c(cc1OC)CN(CCC(=O)Nc1cnccc1-c1c#cccc1)CC2
C25H25N3O3
MolWeight415.19
TPSA63.69
logP2.5
QED0.64
SAscore3.22
Similarity0.38
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)646.74
???
Molecular Refractivity (MR)185.868
???
Volume581
???
Density1.113
???
pKa4.927
???
Check Acidbase
???
nHA8
???
nHD2
???
nRot11
???
nRing6
???
MaxRing10
???
nHet10
???
fChar0
???
nRig36
???
Flexibility0.306
???
Stereo Centers0
???
TPSA111.25
???
logS-4.145
???
logP6.375
???
Medicinal Chemistry
QED0.17
???
SAscore2.655
???
SCscore4.603
???
Fsp30.237
???
NPscore-1.067
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.424
???
MDCK Permeability-2.9e-05
???
Pgp-inhibitor+++
???
Pgp-substrate--
???
HIA++
???
F20%+++
???
F30%+++
???
Distribution
PPB85.884%
???
VD0.436
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor+
???
CYP3A4 substrate++
???
Excretion
CL1.804
???
T1/20.972
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.294
???
IGC502.026
???
LC50FM6.039
???
LC50DM4.492
???
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 Rule6 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???