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COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F
COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F
Optimized 10
COc1cc(Nc2ncc(C)c(NC(=O)c3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F
C21H18FN5O4
MolWeight423.13
TPSA122.14
logP3.62
QED0.45
SAscore2.69
Similarity0.8
COc1cc(Nc2ncc(C)c(Nc3ccc(C)c(N4Cc5[nH]c(=O)oc5C4)c3)n2)cc(C)c1F
C25H25FN6O3
MolWeight476.2
TPSA108.31
logP4.52
QED0.36
SAscore3.17
Similarity0.69
COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]nc3-4)n2)cc(C)c1F
C19H17FN6O3
MolWeight396.13
TPSA117.96
logP3.39
QED0.47
SAscore2.97
Similarity0.67
COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c(=O)c4c3)n2)cc(C)n1
C20H18N6O4
MolWeight406.14
TPSA135.03
logP2.45
QED0.46
SAscore2.81
Similarity0.65
COc1cc(Nc2ncc(C)c(Nc3cc(=O)[nH]o3)n2)cc(C)c1F
C16H16FN5O3
MolWeight345.12
TPSA105.07
logP2.8
QED0.65
SAscore3.04
Similarity0.65
COc1cc(NC2=NC=C(C)C(=O)N(Nc3ccc4oc(=O)[nH]c4c3)N2)cc(C)c1F
C20H19FN6O4
MolWeight426.15
TPSA123.99
logP2.79
QED0.51
SAscore3.48
Similarity0.62
CON=c1[nH]c(Nc2nc(Nc3cc(C)c(F)c(OC)c3)ncc2C)ccc1C
C20H23FN6O2
MolWeight398.19
TPSA96.45
logP4.06
QED0.55
SAscore3.19
Similarity0.6
COc1cc(Nc2ncc(C)c(NC=c3cc4oc(=O)[nH]c(C)c-4c3=CF)n2)cc(C)c1F
C23H21F2N5O3
MolWeight453.16
TPSA105.07
logP3.14
QED0.43
SAscore3.68
Similarity0.58
COc1cc(Nc2ncc(C)c(Nc3ccc(C)c(F)c3)n2)ccc1F
C19H18F2N4O
MolWeight356.14
TPSA59.07
logP4.44
QED0.68
SAscore2.2
Similarity0.58
COc1cc(Nc2ncc(C)c(NC=Cc3oc(=O)[nH]c3C)n2)ccc1F
C18H18FN5O3
MolWeight371.14
TPSA105.07
logP2.94
QED0.61
SAscore3.1
Similarity0.56
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)395.39
???
Molecular Refractivity (MR)107.858
???
Volume334
???
Density1.184
???
pKa5.353
???
Check Acidbase
???
nHA7
???
nHD3
???
nRot5
???
nRing4
???
MaxRing9
???
nHet9
???
fChar0
???
nRig23
???
Flexibility0.217
???
Stereo Centers0
???
TPSA105.07
???
logS-4.788
???
logP4.163
???
Medicinal Chemistry
QED0.466
???
SAscore2.704
???
SCscore4.213
???
Fsp30.15
???
NPscore-1.203
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.554
???
MDCK Permeability1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.157%
???
VD2.107
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL0.919
???
T1/20.501
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.313
???
IGC501.967
???
LC50FM5.633
???
LC50DM7.432
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule2 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---
???