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O=C(O[K])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
O=C(O[K])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Optimized 10
O=C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)c1nc(C(F)(F)F)no1
C9F14N2O3
MolWeight450.08
TPSA65.22
logP4.15
QED0.5
SAscore3.41
Similarity0.51
O=C(On1cccc1)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C11H4F13NO3
MolWeight445.13
TPSA40.46
logP4.11
QED0.59
SAscore3.51
Similarity0.49
Cc1nc(C(C)(C)C)c(F)c(F)c1OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C15H12F11NO2
MolWeight447.24
TPSA39.19
logP5.34
QED0.46
SAscore3.21
Similarity0.4
O=C1c2ccc(F)cc2C(F)(F)N1OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C13H3F12NO3
MolWeight449.15
TPSA46.61
logP4.26
QED0.51
SAscore3.4
Similarity0.4
CCn1cc(C)c(C(F)(F)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(C)C)n1
C16H18F10N2O2
MolWeight460.31
TPSA44.12
logP5.39
QED0.41
SAscore3.46
Similarity0.39
CC1(C)N=C1N(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)C(F)(F)F
C11H7F13N2O
MolWeight430.16
TPSA32.67
logP4.33
QED0.47
SAscore3.75
Similarity0.39
CC(F)(F)C(F)(F)C(F)(F)C(F)(F)NC(=O)[C@@](O)(C(=O)N1CC1)C(F)(F)F
C11H9F11N2O3
MolWeight426.18
TPSA69.41
logP1.76
QED0.29
SAscore3.94
Similarity0.37
O=C(OC(F)(F)C(F)(F)OCC(F)(F)C(F)(F)F)N1CCC(F)(C(F)(F)F)C1
C11H8F13NO3
MolWeight449.16
TPSA38.77
logP4.5
QED0.58
SAscore4.15
Similarity0.36
CC(F)(F)C(CC(F)(F)C(F)(F)C(F)(F)C(=O)NC12CC1(C)C2)C(F)(F)F
C14H14F11NO
MolWeight421.25
TPSA29.1
logP4.79
QED0.59
SAscore4.26
Similarity0.34
FC(F)OC(F)(F)C(F)(F)C1=NC(F)(F)C(F)(C(F)(F)C(F)(F)F)CN1
C9H4F14N2O
MolWeight422.12
TPSA33.62
logP3.95
QED0.54
SAscore4.71
Similarity0.3
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)452.15
???
Molecular Refractivity (MR)47.583
???
Volume311
???
Density1.454
???
pKa4.914
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot6
???
nRing0
???
MaxRing0
???
nHet18
???
fChar0
???
nRig1
???
Flexibility6.0
???
Stereo Centers0
???
TPSA26.3
???
logS-5.664
???
logP3.987
???
Medicinal Chemistry
QED0.451
???
SAscore3.291
???
SCscore1.801
???
Fsp30.875
???
NPscore-0.328
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.475
???
MDCK Permeability-4.7e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.675%
???
VD2.461
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.077
???
T1/20.931
???
Toxicity
hERG Blockers-
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.708
???
IGC502.696
???
LC50FM6.022
???
LC50DM7.244
???
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 Rule3 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???