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Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
Optimized 10
FC(F)(F)c1cc(Cl)ncc1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
C17H18ClF3N6O2
MolWeight430.11
TPSA76.5
logP2.58
QED0.69
SAscore2.73
Similarity0.87
Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOC[C@H](N)C3)n2)cn1
C18H23F3N8O2
MolWeight440.19
TPSA128.54
logP1.38
QED0.7
SAscore3.46
Similarity0.82
Nc1cc(C(F)(F)F)c(-c2nc(N3CCNCC3)nc(N3CCOCC3)n2)cn1
C17H21F3N8O
MolWeight410.18
TPSA105.32
logP1.04
QED0.76
SAscore2.83
Similarity0.8
Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCCOC(=O)C3)n2)cn1
C18H20F3N7O3
MolWeight439.16
TPSA119.59
logP1.63
QED0.7
SAscore3.0
Similarity0.76
Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCN(C4COC4)CC3)n2)cn1
C20H25F3N8O2
MolWeight466.21
TPSA105.76
logP1.06
QED0.7
SAscore2.95
Similarity0.75
CN1CCON(c2nc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)CC1
C18H23F3N8O2
MolWeight440.19
TPSA105.76
logP1.48
QED0.74
SAscore3.23
Similarity0.74
Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCN(CCO)C3)n2)cn1
C18H23F3N8O2
MolWeight440.19
TPSA116.76
logP1.21
QED0.68
SAscore3.01
Similarity0.73
Nc1cc(C(F)(F)F)c(-c2nc(C3CC3)nc(N3CCOCC3)n2)cn1
C16H17F3N6O
MolWeight366.14
TPSA90.05
logP2.59
QED0.89
SAscore2.78
Similarity0.68
Nc1cccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1
C17H22N6O2
MolWeight342.18
TPSA89.63
logP1.16
QED0.82
SAscore2.35
Similarity0.62
Nc1cc(C(F)(F)F)c(C2=NC(N3CCOCC3)=NC(N3CCOCC3)=C(C3CC3)N2)cn1
C21H26F3N7O2
MolWeight465.21
TPSA100.6
logP1.58
QED0.7
SAscore3.37
Similarity0.61
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)411.39
???
Molecular Refractivity (MR)98.536
???
Volume336
???
Density1.224
???
pKa4.945
???
Check Acidbase
???
nHA9
???
nHD1
???
nRot3
???
nRing4
???
MaxRing6
???
nHet12
???
fChar0
???
nRig24
???
Flexibility0.125
???
Stereo Centers0
???
TPSA102.52
???
logS-3.448
???
logP1.208
???
Medicinal Chemistry
QED0.798
???
SAscore2.751
???
SCscore4.111
???
Fsp30.529
???
NPscore-0.873
???
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 Permeability0.997
???
MDCK Permeability8.2e-06
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB80.098%
???
VD1.36
???
BBB Penetration--
???
Fu41.695%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+
???
Excretion
CL0.73
???
T1/20.118
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity+
???
FDAMDD+
???
Skin Sensitization---
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors0.655
???
IGC501.277
???
LC50FM4.662
???
LC50DM6.799
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule4 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???