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COc1cc2c(cc1OC)-c1cc(=Nc3c(C)cc(C)cc3C)n(CCNC(N)=O)c(=O)n1CC2
COc1cc2c(cc1OC)-c1cc(=Nc3c(C)cc(C)cc3C)n(CCNC(N)=O)c(=O)n1CC2
Optimized 10
COc1cc2c(cc1OC)-c1cc(=Nc3c(C)cc(C)cc3C)n(CCNC(N)=O)c(=O)n1C2
C25H29N5O4
MolWeight463.22
TPSA112.87
logP2.68
QED0.46
SAscore3.04
Similarity0.89
COc1cc2c(cc1OC)-c1cc(=Nc3c(C)cc(C)cc3C)n(CCNC(N)=O)c(=O)n1CCN2
C26H32N6O4
MolWeight492.25
TPSA124.9
logP2.65
QED0.49
SAscore3.18
Similarity0.84
COc1cc2c(cc1OC)-c1cc(=Nc3c(C)cc(C)cc3C)n(CCNC(N)=O)c(=O)n1[C@H](C(=O)O)CC2
C28H33N5O6
MolWeight535.24
TPSA150.17
logP2.75
QED0.42
SAscore3.58
Similarity0.79
COc1ccc(-c2ccc(=O)n(CCNC(N)=O)c(=Nc3c(C)cc(C)cc3C)c2)cc1OC
C26H30N4O4
MolWeight462.23
TPSA107.94
logP3.24
QED0.56
SAscore2.71
Similarity0.62
COc1cc2c(cc1OC)CN(CCNC(N)=O)C(=Nc1c(C)cc(C)cc1C)C=C2
C24H30N4O3
MolWeight422.23
TPSA89.18
logP2.93
QED0.74
SAscore3.0
Similarity0.61
COc1cc2c(cc1OC)C1=CC(=Nc3c(C)cc(C)cc3C)N1CC2
C22H24N2O2
MolWeight348.18
TPSA34.06
logP4.55
QED0.81
SAscore2.89
Similarity0.57
COc1ccc(C2=CC(=Nc3c(C)cc(C)cc3C)N(CCNC(N)=O)C2=O)cc1OC
C24H28N4O4
MolWeight436.21
TPSA106.25
logP2.68
QED0.69
SAscore2.91
Similarity0.57
COc1ccc(C2=CC(=Nc3c(C)cc(C)cc3C)N(CCNC(N)=O)C(=O)C2)cc1OC
C25H30N4O4
MolWeight450.23
TPSA106.25
logP2.64
QED0.67
SAscore2.95
Similarity0.57
COc1cc2c(cc1OC)-c1cc(=O)n(CCNC(C)C)c(=O)n1CC2
C19H25N3O4
MolWeight359.18
TPSA74.49
logP1.1
QED0.84
SAscore2.63
Similarity0.54
COc1ccc(-c2cc(=Nc3c(C)cc(C)cc3C)n(CCNC(C)=O)[nH]2)cc1OC
C24H30N4O3
MolWeight422.23
TPSA80.64
logP3.59
QED0.61
SAscore2.86
Similarity0.51
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)477.57
???
Molecular Refractivity (MR)134.398
???
Volume436
???
Density1.095
???
pKa4.917
???
Check Acidbase
???
nHA7
???
nHD2
???
nRot6
???
nRing4
???
MaxRing14
???
nHet9
???
fChar0
???
nRig25
???
Flexibility0.24
???
Stereo Centers0
???
TPSA112.87
???
logS-5.152
???
logP2.716
???
Medicinal Chemistry
QED0.568
???
SAscore3.021
???
SCscore4.626
???
Fsp30.346
???
NPscore-0.578
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.91
???
MDCK Permeability-6.0e-06
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB79.346%
???
VD0.72
???
BBB Penetration---
???
Fu10.364%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor+
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate++
???
Excretion
CL1.061
???
T1/20.514
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI-
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.36
???
IGC501.683
???
LC50FM5.777
???
LC50DM6.869
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???