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COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
Optimized 10
COC1(C)CCCN1c1ncc2cnn(Cc3ccc(C(=O)Nc4cc(F)c(C5CC5)o4)cc3)c2n1
C26H27FN6O3
MolWeight490.54
TPSA98.31
logP4.7
QED0.4
SAscore3.8
Similarity0.37
COCCn1ncnc1-c1ccc(-c2ccc(-c3cn4nc(OC)nc(C(F)(F)F)c4n3)cc2C)cc1
C25H22F3N7O2
MolWeight509.49
TPSA92.25
logP4.7
QED0.31
SAscore3.06
Similarity0.36
COc1nccc(F)c1CC1=NC=C2N=CN(Cc3ccc(-c4c(C(F)(F)F)nn5c4CCC5)cc3)C21
C26H22F4N6O
MolWeight510.5
TPSA67.9
logP4.81
QED0.45
SAscore4.18
Similarity0.35
COc1c(C(F)(F)F)cn(C)c1-c1ncc2cc(C(=O)n3c(OC)ncc(C4CC4)c3=O)ccc2n1
C24H20F3N5O4
MolWeight499.45
TPSA101.13
logP3.79
QED0.41
SAscore3.3
Similarity0.35
COc1ncc(C2CC2)cc1CNCCCc1ccc(-n2cnc3c(C(F)(F)F)nc(C)cc32)nc1
C26H27F3N6O
MolWeight496.54
TPSA77.75
logP5.15
QED0.32
SAscore3.06
Similarity0.34
COc1ncnc(C2CC2)c1C1=NNC2=CC(c3cc4c(cn3)N([C@H](C)c3cnn(C)c3C)CC4)=NC21
C27H29N9O
MolWeight495.59
TPSA105.71
logP2.99
QED0.56
SAscore4.6
Similarity0.34
Cc1ccc(-c2nc(C(F)(F)CO)no2)nc1-c1ccc(CN=c2c3cc(C4CC4)cnc3cnn2C)cc1
C28H25F2N7O2
MolWeight529.55
TPSA115.11
logP4.45
QED0.33
SAscore3.45
Similarity0.33
COc1nn(C)cc1-c1ccc(C(O)=NCc2ccnc(-c3c(OC)ncnc3C(C)(C)C)n2)cc1
C26H29N7O3
MolWeight487.56
TPSA120.43
logP4.15
QED0.3
SAscore3.22
Similarity0.33
COc1cnc(C2CC2)c2c1C1=NC=C(Cn3c(=O)cnc4cnc(C(F)(F)F)nc4c3=O)C1=C2
C23H15F3N6O3
MolWeight480.41
TPSA112.22
logP2.63
QED0.56
SAscore3.78
Similarity0.32
COc1nccnc1Cc1ccnc(-c2cnc(-c3cnn(C(F)(F)F)ccc(C#N)cc3C)nc2C)n1
C25H20F3N9O
MolWeight519.49
TPSA128.18
logP4.28
QED0.38
SAscore3.86
Similarity0.32
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)534.55
???
Molecular Refractivity (MR)137.028
???
Volume454
???
Density1.177
???
pKa4.757
???
Check Acidbase
???
nHA9
???
nHD0
???
nRot7
???
nRing6
???
MaxRing9
???
nHet12
???
fChar0
???
nRig30
???
Flexibility0.233
???
Stereo Centers0
???
TPSA96.43
???
logS-5.729
???
logP5.681
???
Medicinal Chemistry
QED0.265
???
SAscore3.253
???
SCscore4.585
???
Fsp30.333
???
NPscore-1.286
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.291
???
MDCK Permeability-7.6e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB99.458%
???
VD0.444
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+
???
CYP2C9 inhibitor+
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate+++
???
Excretion
CL1.669
???
T1/20.99
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.357
???
IGC502.38
???
LC50FM6.21
???
LC50DM6.405
???
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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???