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CN1C(=O)C(c2ccccc2)(c2ccc(-c3cccc(O)c3)cc2)N=C1N
CN1C(=O)C(c2ccccc2)(c2ccc(-c3cccc(O)c3)cc2)N=C1N
Optimized 10
CN1C(=O)C(c2ccc(-c3cccc(O)c3)cc2)(c2ccccc2O)N=C1N
C22H19N3O3
MolWeight373.41
TPSA99.15
logP2.79
QED0.66
SAscore2.94
Similarity0.79
CN1C(=O)C(c2ccccc2)(c2cccc(-c3ccccc3)c2)N=C1N
C22H19N3O
MolWeight341.41
TPSA58.69
logP3.38
QED0.79
SAscore2.61
Similarity0.71
CN1C(O)=NC(c2ccccc2)(c2ccc(-c3cccc(O)c3)cc2)C1N
C22H21N3O2
MolWeight359.43
TPSA82.08
logP3.45
QED0.67
SAscore3.44
Similarity0.67
CN1C(=O)C(c2ccccc2)(c2ccc3c(c2)NC3c2cccc(O)c2)N=C1N
C23H20N4O2
MolWeight384.44
TPSA90.95
logP2.94
QED0.65
SAscore3.45
Similarity0.67
COC1(c2ccccc2)C(=O)N(c2ccc(-c3cccc(O)c3)cc2)N=C1N
C22H19N3O3
MolWeight373.41
TPSA88.15
logP3.22
QED0.73
SAscore3.03
Similarity0.65
CN1C(=O)C(c2ccccc2)(c2ccc(CC3=CC=C(Cl)C3)cc2)N=C1N
C22H20ClN3O
MolWeight377.88
TPSA58.69
logP3.71
QED0.88
SAscore3.33
Similarity0.59
CN1CNC(c2ccccc2)(c2ccc(-c3ccc(O)c(F)c3)cc2)C1=O
C22H19FN2O2
MolWeight362.4
TPSA52.57
logP3.46
QED0.75
SAscore3.05
Similarity0.56
CN1C=NC2(C1=O)c1ccc(cc1)Cc1cc(-c3cccc(O)c3)ccc12
C23H18N2O2
MolWeight354.41
TPSA52.9
logP3.71
QED0.72
SAscore4.58
Similarity0.53
CN1C(=O)C(O)(c2ccc(-c3cccc(O)c3)cc2)C(O)=NC1=CCl
C18H15ClN2O4
MolWeight358.78
TPSA93.36
logP2.71
QED0.77
SAscore3.53
Similarity0.51
CN1C(=O)C(c2ccccc2)(c2ccc(C(N)=O)o2)N=C1c1ccccc1
C21H17N3O3
MolWeight359.39
TPSA88.9
logP2.54
QED0.78
SAscore3.22
Similarity0.48
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)357.41
???
Molecular Refractivity (MR)105.157
???
Volume322
???
Density1.11
???
pKa5.907
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot3
???
nRing4
???
MaxRing6
???
nHet5
???
fChar0
???
nRig24
???
Flexibility0.125
???
Stereo Centers1
???
TPSA78.92
???
logS-4.049
???
logP3.09
???
Medicinal Chemistry
QED0.756
???
SAscore2.745
???
SCscore3.943
???
Fsp30.091
???
NPscore0.076
???
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 Permeability1.163
???
MDCK Permeability-4.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB83.554%
???
VD1.777
???
BBB Penetration++
???
Fu20.558%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL0.618
???
T1/20.162
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.011
???
IGC501.972
???
LC50FM5.507
???
LC50DM8.264
???
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---
???