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Cn1c(=O)n(-c2ccccc2C(F)(F)F)c(=O)c2c1ncn2C(C)(C)C
Cn1c(=O)n(-c2ccccc2C(F)(F)F)c(=O)c2c1ncn2C(C)(C)C
Optimized 10
CCn1c(=O)n(-c2ccccc2C(F)(F)F)c(=O)c2c1ccn2C(C)(C)C
C19H20F3N3O2
MolWeight379.38
TPSA48.93
logP3.75
QED0.68
SAscore2.77
Similarity0.66
Cc1cccc(-n2cnc3c2c(=O)n(-c2ccccc2C(F)(F)F)c(=O)n3C)c1
C20H15F3N4O2
MolWeight400.36
TPSA61.82
logP3.2
QED0.52
SAscore2.5
Similarity0.62
Cn1c(=O)n(Cc2ccccc2C(F)F)c(=O)c2c1ncn2C(C)(C)C
C18H20F2N4O2
MolWeight362.38
TPSA61.82
logP2.64
QED0.72
SAscore2.83
Similarity0.6
Cn1cnc2c1c(=O)n(-c1ccccc1C(=O)NC(C)(C)C)c(=O)n2C
C18H21N5O3
MolWeight355.4
TPSA90.92
logP0.95
QED0.74
SAscore2.48
Similarity0.56
Cn1c(=O)n(-c2ccccc2C(F)(F)F)c2c1ncn2-c1cnccc1F
C17H11F4N5O
MolWeight377.3
TPSA57.64
logP3.07
QED0.51
SAscore2.87
Similarity0.52
Cc1ccn(C)c1Oc1cc(=O)n(-c2ccccc2C(F)(F)F)c(=O)n1C
C18H16F3N3O3
MolWeight379.34
TPSA58.16
logP2.99
QED0.7
SAscore3.02
Similarity0.49
CC1Cc2cc(Cn3c(=O)c4c(ncn4C(C)(C)C)n(C)c3=O)ccc21
C20H24N4O2
MolWeight352.44
TPSA61.82
logP2.36
QED0.71
SAscore3.27
Similarity0.47
COc1ccccc1N1Cc2c(ncn2C(F)(F)F)N(C(C)(C)C)C1=O
C17H19F3N4O2
MolWeight368.36
TPSA50.6
logP4.11
QED0.8
SAscore3.09
Similarity0.46
CN(C)c1nn(-c2ccccc2C(F)(F)F)c(=O)c2c1nc(O)n2C
C15H14F3N5O2
MolWeight353.3
TPSA76.18
logP1.91
QED0.76
SAscore2.92
Similarity0.45
Cn1c(=O)n(C(C)(C)C)n(C)c(=O)n(CC(F)(F)F)c2ccccc21
C16H21F3N4O2
MolWeight358.36
TPSA53.86
logP2.28
QED0.79
SAscore2.86
Similarity0.43
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)366.34
???
Molecular Refractivity (MR)90.569
???
Volume301
???
Density1.217
???
pKa5.206
???
Check Acidbase
???
nHA6
???
nHD0
???
nRot1
???
nRing3
???
MaxRing9
???
nHet9
???
fChar0
???
nRig18
???
Flexibility0.056
???
Stereo Centers0
???
TPSA61.82
???
logS-3.924
???
logP2.66
???
Medicinal Chemistry
QED0.665
???
SAscore2.728
???
SCscore4.036
???
Fsp30.353
???
NPscore-1.219
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.864
???
MDCK Permeability-5.2e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB79.576%
???
VD0.805
???
BBB Penetration++
???
Fu10.082%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+
???
Excretion
CL0.468
???
T1/20.118
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI+++
???
AMES Toxicity++
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.498
???
IGC501.33
???
LC50FM5.12
???
LC50DM7.732
???
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 Rule2 alert(s)
???
NonBiodegradable Rule4 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???