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COc1cccc(CNC(=O)c2ccc(CN3C=C4C(=O)N(c5ccc(F)c(C(F)(F)F)c5)N=C4CC3)cc2)c1
COc1cccc(CNC(=O)c2ccc(CN3C=C4C(=O)N(c5ccc(F)c(C(F)(F)F)c5)N=C4CC3)cc2)c1
Optimized 10
C#CCOCc1ccc(CNC(=O)c2ccc(CN3C=C4C(=O)N(c5ccccc5F)N=C4CC3)cc2)cc1
C31H27FN4O3
MolWeight522.58
TPSA74.24
logP4.4
QED0.33
SAscore2.98
Similarity0.56
COc1cccc(CNC(=O)c2ccc(Cn3cc4c(=O)c(C)cn(C5CC5)c4c3Cl)cc2)c1
C27H26ClN3O3
MolWeight475.98
TPSA65.26
logP5.09
QED0.41
SAscore2.62
Similarity0.47
COc1cccc(C(=O)N(C)Cc2ccc(N3C=C4C(=O)N(c5ccc(F)cc5F)N=C4CC(C(C)(C)C)C3)cc2)c1
C33H34F2N4O3
MolWeight572.66
TPSA65.45
logP6.41
QED0.34
SAscore3.56
Similarity0.46
COc1cccc(CNC(=O)CCC2=CC(=O)N(c3ccc(F)c4c(F)c(C(F)(F)F)cnc34)CC2)c1
C26H22F5N3O3
MolWeight519.47
TPSA71.53
logP5.3
QED0.43
SAscore3.08
Similarity0.46
COc1cccc(CC(=O)NCc2ccc(C(=O)N3CC(F)=C(c4cc(F)c(F)c(C5CC5)c4F)C3)cc2)c1
C30H26F4N2O3
MolWeight538.54
TPSA58.64
logP5.68
QED0.3
SAscore2.91
Similarity0.41
COc1cc(-c2ccccc2C(F)F)ccc1CNC(=O)CN1C=C2C(=O)N(c3c(F)cccc3F)N=C2C1
C28H22F4N4O3
MolWeight538.5
TPSA74.24
logP4.8
QED0.42
SAscore3.21
Similarity0.41
COc1cccc(CC(=O)NCc2ccc(CN3CCC(C(=O)c4cc(F)c(CO)c(F)c4)C3)cc2)c1
C29H30F2N2O4
MolWeight508.57
TPSA78.87
logP4.03
QED0.41
SAscore2.89
Similarity0.41
CCOC(=O)c1ccc(Cn2cc(F)c(-c3ccc(C=CCc4cccc(OC)c4)cc3)cc2=O)cc1
C31H28FNO4
MolWeight497.57
TPSA57.53
logP6.14
QED0.26
SAscore2.47
Similarity0.4
CC[C@H](C)c1ccccc1CNC(=O)c1ccc(Cn2ccc(=O)n(-c3ccc(F)cc3)c2=O)cc1
C29H28FN3O3
MolWeight485.56
TPSA73.1
logP4.63
QED0.4
SAscore2.84
Similarity0.37
COc1ccc(CNC(=O)c2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1
C23H21NO6S
MolWeight439.49
TPSA109.77
logP3.08
QED0.56
SAscore2.01
Similarity0.36
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)552.53
???
Molecular Refractivity (MR)140.039
???
Volume460
???
Density1.201
???
pKa5.012
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot7
???
nRing5
???
MaxRing9
???
nHet11
???
fChar0
???
nRig30
???
Flexibility0.233
???
Stereo Centers0
???
TPSA74.24
???
logS-5.118
???
logP5.276
???
Medicinal Chemistry
QED0.405
???
SAscore2.902
???
SCscore4.645
???
Fsp30.207
???
NPscore-1.388
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS1 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.804
???
MDCK Permeability-1.9e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB96.745%
???
VD0.406
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.744
???
T1/20.98
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.273
???
IGC502.294
???
LC50FM6.04
???
LC50DM6.083
???
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 Rule5 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???