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Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
Optimized 10
COc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCc1cc(C)no1
C17H16F3N3O4
MolWeight383.11
TPSA83.41
logP3.85
QED0.64
SAscore2.73
Similarity0.76
Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)n(C)n1
C19H21F3N4O2
MolWeight394.16
TPSA65.97
logP4.26
QED0.58
SAscore2.74
Similarity0.75
Cc1cc(CCCOc2c(C)cc(C3=NOC(C(F)(F)F)C3)cc2C)on1
C19H21F3N2O3
MolWeight382.15
TPSA56.85
logP4.47
QED0.68
SAscore3.41
Similarity0.67
Cc1cc(CCCN(C)c2ccc(-c3noc(C(F)(F)F)n3)cc2C)on1
C18H19F3N4O2
MolWeight380.15
TPSA68.19
logP4.48
QED0.63
SAscore2.77
Similarity0.65
Cc1cc(CCCOc2c(C)c(-c3noc(C(F)(F)F)n3)noc2=O)on1
C15H13F3N4O5
MolWeight386.08
TPSA117.28
logP2.92
QED0.59
SAscore3.15
Similarity0.65
Cc1cc(CCCOc2c(C)cc(-c3noc(-c4c(F)cccc4F)n3)cc2C)on1
C23H21F2N3O3
MolWeight425.16
TPSA74.18
logP5.87
QED0.36
SAscore2.63
Similarity0.65
Cc1cc(CCCOc2c(C)cc(-c3noc(C(=O)N4CCOCC4)n3)cc2C)on1
C22H26N4O5
MolWeight426.19
TPSA103.72
logP2.99
QED0.53
SAscore2.71
Similarity0.61
Cc1cc(CCCOc2c(C)cc(-c3noc(N)c3C(O)C(F)F)cc2C)on1
C20H23F2N3O4
MolWeight407.17
TPSA107.54
logP4.19
QED0.54
SAscore3.56
Similarity0.6
Cc1cc(CCCOC(=O)c2c(C)cc(-c3noc(C(F)F)n3)cc2C)on1
C19H19F2N3O4
MolWeight391.13
TPSA91.25
logP4.16
QED0.44
SAscore2.79
Similarity0.59
Cc1cc(CCCOc2ncc(C(C)(F)F)cc2C)on1
C15H18F2N2O2
MolWeight296.13
TPSA48.15
logP3.79
QED0.76
SAscore2.72
Similarity0.49
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)381.35
???
Molecular Refractivity (MR)89.266
???
Volume321
???
Density1.188
???
pKa4.812
???
Check Acidbase
???
nHA6
???
nHD0
???
nRot6
???
nRing3
???
MaxRing6
???
nHet9
???
fChar0
???
nRig16
???
Flexibility0.375
???
Stereo Centers0
???
TPSA74.18
???
logS-5.574
???
logP4.68
???
Medicinal Chemistry
QED0.577
???
SAscore2.71
???
SCscore3.658
???
Fsp30.389
???
NPscore-1.255
???
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 Permeability0.941
???
MDCK Permeability9.2e-06
???
Pgp-inhibitor++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD2.311
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL0.866
???
T1/20.782
???
Toxicity
hERG Blockers++
???
H-HT--
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors2.035
???
IGC502.099
???
LC50FM6.28
???
LC50DM8.044
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???