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OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
Optimized 10
Oc1ccc(C(O)(Cn2cncn2)Cn2cncn2)c(-c2ccc(F)cc2F)c1
C19H16F2N6O2
MolWeight398.13
TPSA101.88
logP2.06
QED0.52
SAscore2.9
Similarity0.72
OC(CC(F)(F)F)c1cc(F)ccc1C(O)(Cn1cncn1)Cn1cncn1
C16H16F4N6O2
MolWeight400.13
TPSA101.88
logP1.47
QED0.58
SAscore3.61
Similarity0.7
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1[SH]1CCCC1F
C17H20F2N6OS
MolWeight394.14
TPSA81.65
logP1.64
QED0.63
SAscore4.59
Similarity0.7
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1-c1cccs1
C17H15FN6OS
MolWeight370.1
TPSA81.65
logP1.88
QED0.56
SAscore2.91
Similarity0.7
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1N1CCCC1
C17H20FN7O
MolWeight357.17
TPSA84.89
logP1.12
QED0.71
SAscore2.83
Similarity0.7
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1-c1ccco1
C17H15FN6O2
MolWeight354.12
TPSA94.79
logP1.61
QED0.57
SAscore2.95
Similarity0.7
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1Oc1ccc(F)cc1F
C19H15F3N6O2
MolWeight416.12
TPSA90.88
logP2.6
QED0.5
SAscore2.86
Similarity0.69
OC(c1ccc(F)cc1F)c1cc(F)ccc1C(O)(Cn1cncn1)Cn1cncn1
C20H17F3N6O2
MolWeight430.14
TPSA101.88
logP2.08
QED0.46
SAscore3.45
Similarity0.68
[O-]C(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1C1CC1
C16H16FN6O-
MolWeight327.14
TPSA84.48
logP0.8
QED0.67
SAscore3.23
Similarity0.63
OC(Cn1cncn1)(Cn1cncn1)c1ccc(C(F)(F)F)cc1Cn1cccn1
C18H17F3N8O
MolWeight418.15
TPSA99.47
logP1.62
QED0.49
SAscore3.06
Similarity0.57
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)306.28
???
Molecular Refractivity (MR)70.299
???
Volume248
???
Density1.235
???
pKa6.162
???
Check Acidbase
???
nHA7
???
nHD1
???
nRot5
???
nRing3
???
MaxRing6
???
nHet9
???
fChar0
???
nRig16
???
Flexibility0.312
???
Stereo Centers0
???
TPSA81.65
???
logS-1.87
???
logP0.736
???
Medicinal Chemistry
QED0.752
???
SAscore2.77
???
SCscore2.748
???
Fsp30.231
???
NPscore-0.864
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.877
???
MDCK Permeability2.4e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB36.861%
???
VD0.74
???
BBB Penetration+
???
Fu89.771%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+
???
Excretion
CL0.495
???
T1/20.075
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors1.324
???
IGC50-0.213
???
LC50FM3.903
???
LC50DM7.967
???
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 Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???