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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
COc1ncnc2c1nc(-c1ccc(CNc3c(C(F)(F)F)ccn3C(=O)C(C)C)cc1)n2C1CC1
C25H25F3N6O2
MolWeight498.51
TPSA86.86
logP5.57
QED0.36
SAscore3.09
Similarity0.44
COc1ncc2c(cnn2Cc2ccc(-c3nc4c(nc3C(F)(F)F)c(C)nn4-c3ccccc3)cc2)n1
C26H19F3N8O
MolWeight516.49
TPSA96.43
logP5.01
QED0.32
SAscore2.98
Similarity0.39
COc1cccc(C(C)C)c1C(=O)Oc1ccc2nnc(-c3ncc4c(C(F)(F)F)ncnc4n3)n2c1
C24H18F3N7O3
MolWeight509.45
TPSA117.28
logP4.5
QED0.32
SAscore3.2
Similarity0.36
COc1ncnc(C2CC2)c1-c1cccc(-n2ccc(-c3ccc(-n4cncn4)cc3CO)c2F)c1
C27H23FN6O2
MolWeight482.52
TPSA90.88
logP4.7
QED0.36
SAscore3.18
Similarity0.35
CC1=NOC(c2ccc(-c3nccc4nc(-c5c(C6CC6)cnn5C(C)C)[nH]c34)cc2)=CC(C(F)(F)F)=C1
C28H25F3N6O
MolWeight518.54
TPSA80.98
logP7.18
QED0.3
SAscore3.65
Similarity0.35
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
COc1ccc(C(C)C)cc1-c1nc2ccnn(Cc3ccc(-c4nc(O)c(F)c(F)c4C)cc3)c-2n1
C28H25F2N5O2
MolWeight501.54
TPSA85.95
logP5.98
QED0.31
SAscore2.97
Similarity0.34
COc1ncc(-c2ncccn2)nc1CN1C=CN=C(c2ccc(C(N3CCCC3C)C(F)(F)F)nc2)C1
C26H27F3N8O
MolWeight524.55
TPSA92.52
logP4.2
QED0.45
SAscore4.43
Similarity0.34
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
COc1ncc(C2CC2)nc1-c1ccc(CNCc2cccc(C=NN(C(=O)C(F)F)C(C)C)c2)cc1
C28H31F2N5O2
MolWeight507.59
TPSA79.71
logP5.16
QED0.29
SAscore3.15
Similarity0.31
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---
???