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COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
Optimized 10
COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)C(=O)c4ccccc4)CC3)c[nH]c12
C23H22N4O6
MolWeight450.15
TPSA121.9
logP1.39
QED0.44
SAscore2.68
Similarity0.87
COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4cccc(CO)c4)CC3)c[nH]c12
C23H24N4O6
MolWeight452.17
TPSA125.06
logP1.47
QED0.43
SAscore2.65
Similarity0.79
COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(c4ccccc4)CC3)c[nH]c12
C21H22N4O4
MolWeight394.16
TPSA87.76
logP2.16
QED0.53
SAscore2.49
Similarity0.78
COc1ncc(OC)c2c(C(=O)C(=O)N3CCC(C(=O)c4ccccc4)CC3)c[nH]c12
C23H23N3O5
MolWeight421.16
TPSA101.59
logP2.72
QED0.49
SAscore2.59
Similarity0.76
COc1cnc(OC)c2c1C(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)=C2
C22H21N3O5
MolWeight407.15
TPSA89.04
logP1.55
QED0.7
SAscore2.71
Similarity0.75
COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(C(C)c4ccccc4)CC3)c[nH]c12
C23H26N4O4
MolWeight422.2
TPSA87.76
logP2.78
QED0.49
SAscore3.05
Similarity0.74
COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@@H]3C)c[nH]c12
C22H22N4O5
MolWeight422.16
TPSA104.83
logP2.26
QED0.5
SAscore3.27
Similarity0.73
COc1ncc(OC)c2c(C(=O)C(=O)N3CCC(c4ccccc4)CC3)c[nH]c12
C22H23N3O4
MolWeight393.17
TPSA84.52
logP2.92
QED0.53
SAscore2.56
Similarity0.69
COC1=CC=c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2=C(OC)C=N1
C24H24N4O5
MolWeight448.17
TPSA104.3
logP1.32
QED0.52
SAscore3.29
Similarity0.65
COc1ncc(OC)c2c(C(=O)C(=O)N3CCc4ccccc4C3)c[nH]c12
C20H19N3O4
MolWeight365.14
TPSA84.52
logP2.51
QED0.57
SAscore2.62
Similarity0.63
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)422.44
???
Molecular Refractivity (MR)112.454
???
Volume368
???
Density1.148
???
pKa4.983
???
Check Acidbase
???
nHA6
???
nHD1
???
nRot5
???
nRing4
???
MaxRing9
???
nHet9
???
fChar0
???
nRig25
???
Flexibility0.2
???
Stereo Centers0
???
TPSA104.83
???
logS-3.552
???
logP1.747
???
Medicinal Chemistry
QED0.496
???
SAscore2.5
???
SCscore4.198
???
Fsp30.273
???
NPscore-0.776
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.344
???
MDCK Permeability-3.7e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB77.021%
???
VD0.907
???
BBB Penetration---
???
Fu1.993%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor+
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+
???
CYP3A4 substrate++
???
Excretion
CL0.561
???
T1/20.606
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.518
???
IGC501.911
???
LC50FM4.705
???
LC50DM6.158
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???