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Oc1ccc(Cc2nnc3ccc(-c4ccccc4)nn23)cc1
Oc1ccc(Cc2nnc3ccc(-c4ccccc4)nn23)cc1
Optimized 10
O=C(c1ccccc1)c1ccc2nnc(Cc3ccc(O)cc3)n2n1
C19H14N4O2
MolWeight330.11
TPSA80.38
logP2.23
QED0.58
SAscore2.21
Similarity0.74
Oc1ccc(Cc2nnc3ccc(-c4ccccc4)nn23)o1
C16H12N4O2
MolWeight292.1
TPSA76.45
logP2.33
QED0.63
SAscore2.65
Similarity0.71
Oc1ccc(Cc2nncccc(-c3nnc4ccc(-c5ccccc5)nn34)n[nH]2)cc1
C23H18N8O
MolWeight422.16
TPSA117.77
logP3.53
QED0.46
SAscore3.08
Similarity0.63
CC(C)(F)c1ccc2nnc(Cc3ccc(O)cc3)n2n1
C15H15FN4O
MolWeight286.12
TPSA63.31
logP2.09
QED0.8
SAscore2.54
Similarity0.57
Oc1ccc(Cc2ccc3nnc(Cc4ccc(O)cn4)n3n2)cc1
C18H15N5O2
MolWeight333.12
TPSA96.43
logP1.75
QED0.59
SAscore2.63
Similarity0.57
CN1CC=C(Cc2nnc3ccc(-c4ccccc4)nn23)CC1
C18H19N5
MolWeight305.16
TPSA46.32
logP2.17
QED0.7
SAscore2.62
Similarity0.56
Cc1ccc(Cc2nncccc(-c3ccc(O)cc3)nn2N)cc1
C19H19N5O
MolWeight333.16
TPSA89.85
logP2.54
QED0.72
SAscore2.83
Similarity0.56
Cc1ccc(Cc2nnc3ccc(-c4ccc(=O)[nH]c4O)nn23)cc1
C18H15N5O2
MolWeight333.12
TPSA96.17
logP1.96
QED0.6
SAscore2.58
Similarity0.56
Oc1ccc(Cc2nnc(-c3ccccc3)c3cccc(O)c23)cc1
C21H16N2O2
MolWeight328.12
TPSA66.24
logP4.12
QED0.59
SAscore2.23
Similarity0.55
Oc1ccc(Cc2nncccc(-c3ccccc3)c3ccccn23)cc1
C23H19N3O
MolWeight353.15
TPSA50.42
logP4.14
QED0.57
SAscore2.64
Similarity0.54
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)302.34
???
Molecular Refractivity (MR)87.131
???
Volume267
???
Density1.132
???
pKa5.717
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot3
???
nRing4
???
MaxRing9
???
nHet5
???
fChar0
???
nRig22
???
Flexibility0.136
???
Stereo Centers0
???
TPSA63.31
???
logS-3.129
???
logP3.088
???
Medicinal Chemistry
QED0.631
???
SAscore2.063
???
SCscore3.903
???
Fsp30.056
???
NPscore-1.558
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.956
???
MDCK Permeability3.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%++
???
F30%++
???
Distribution
PPB96.296%
???
VD1.929
???
BBB Penetration-
???
Fu3.323%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor++
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL0.774
???
T1/20.061
???
Toxicity
hERG Blockers--
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.928
???
IGC502.205
???
LC50FM5.424
???
LC50DM8.509
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???