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O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
Optimized 10
O=C1c2cc(-c3ccc(OC(F)(F)F)cc3Cl)ccc2OCCN1Cc1ncccn1
C21H15ClF3N3O3
MolWeight449.08
TPSA64.55
logP4.64
QED0.58
SAscore2.62
Similarity0.78
O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncco1
C20H15F3N2O4
MolWeight404.1
TPSA64.8
logP4.25
QED0.65
SAscore2.59
Similarity0.76
O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1CC1=NO1
C18H13F3N2O4
MolWeight378.08
TPSA63.66
logP4.03
QED0.82
SAscore2.64
Similarity0.74
O=C(O)c1cccnc1CN1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=O
C23H17F3N2O5
MolWeight458.11
TPSA88.96
logP4.04
QED0.61
SAscore2.51
Similarity0.74
O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1nccc(=O)o1
C21H15F3N2O5
MolWeight432.09
TPSA81.87
logP3.89
QED0.63
SAscore2.63
Similarity0.72
O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1nnno1
C18H13F3N4O4
MolWeight406.09
TPSA90.58
logP3.48
QED0.66
SAscore2.88
Similarity0.71
O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1nc(-c2ccccn2)no1
C24H17F3N4O4
MolWeight482.12
TPSA90.58
logP4.77
QED0.41
SAscore2.59
Similarity0.7
O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1nc2cc(n1)OC2
C22H16F3N3O4
MolWeight443.11
TPSA73.78
logP4.32
QED0.61
SAscore3.76
Similarity0.7
O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1C1C=N1
C18H13F3N2O3
MolWeight362.09
TPSA51.13
logP3.55
QED0.84
SAscore3.06
Similarity0.66
O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1c1cnoc1
C19H13F3N2O4
MolWeight390.08
TPSA64.8
logP4.01
QED0.67
SAscore2.67
Similarity0.64
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)415.37
???
Molecular Refractivity (MR)100.829
???
Volume339
???
Density1.225
???
pKa5.174
???
Check Acidbase
???
nHA5
???
nHD0
???
nRot4
???
nRing4
???
MaxRing11
???
nHet9
???
fChar0
???
nRig25
???
Flexibility0.16
???
Stereo Centers0
???
TPSA64.55
???
logS-5.208
???
logP4.077
???
Medicinal Chemistry
QED0.643
???
SAscore2.476
???
SCscore4.088
???
Fsp30.19
???
NPscore-1.072
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.112
???
MDCK Permeability1.5e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB89.515%
???
VD3.785
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL0.811
???
T1/20.567
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.929
???
IGC502.168
???
LC50FM6.138
???
LC50DM6.469
???
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 Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???