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CCN1Cc2cc(Br)cc3c2-n2c(cnc2C(CCC(=O)OCC2NCC/C(OC)=C\CCO2)N=C3c2ccc(-c3ccc(C(=O)NCC(N)=O)cc3F)cn2)C1=O
CCN1Cc2cc(Br)cc3c2-n2c(cnc2C(CCC(=O)OCC2NCC/C(OC)=C\CCO2)N=C3c2ccc(-c3ccc(C(=O)NCC(N)=O)cc3F)cn2)C1=O
Optimized 10
CN1CNC(=O)/C(=C(/O)c2ccc(F)cc2)N=C1c1ncc(-c2ccc3ncccc3c2)c(=O)n1CCOC(=O)CCC(N)=O
C31H28FN7O6
MolWeight613.61
TPSA182.1
logP2.1
QED0.14
SAscore3.37
Similarity0.29
CN1CCCC=C2C(c3ccc(C(=O)NCCC(=O)OCc4ccc(C5OCCO5)cc4CC(F)F)nc3)=NC2NC1=O
C30H33F2N5O6
MolWeight597.62
TPSA131.45
logP3.29
QED0.4
SAscore4.47
Similarity0.29
CCN1N/C(=C\Cc2ccc(-c3nc4cc(C(=O)OCC5CC5)cc5c4n3CC=C5)cn2)N=C1C1=NC(C(=O)NCC(C)=O)=CC1
C34H34N8O4
MolWeight618.7
TPSA143.17
logP3.75
QED0.31
SAscore4.17
Similarity0.29
CCOc1cc(C2=CN=CCN2)ccc1-c1ccncc1/C(N)=C/CCCC(=O)OCC1Cc2cnc3c(CNC)cccc3c21
C37H40N6O3
MolWeight616.77
TPSA123.75
logP5.74
QED0.13
SAscore4.23
Similarity0.28
N#Cc1ccc2c(c1)CN=C(c1ccc(-c3nnc4c(cc(F)c5ncc(C(=O)OCCN6CCOC(=O)C6)n54)c3F)nc1)O2
C30H20F2N8O5
MolWeight610.54
TPSA157.19
logP2.84
QED0.26
SAscore3.77
Similarity0.27
C#CCn1cc2cc1CNC(=O)C(CC/C=C(\c1ccc(C(=O)NCc3cc(OC)ccc3F)cn1)c1nc3cccnc3n1C)=NCC2
C37H35FN8O3
MolWeight658.74
TPSA128.32
logP4.4
QED0.21
SAscore4.99
Similarity0.27
CCNC=C1C=COC1CNCCC1=CC=CC(c2cnc(-c3ccc(-c4ccc(-c5cccc(OC)c5F)cn4)n4c(N)c(C)nc34)n2C)C1
C40H43FN8O2
MolWeight686.84
TPSA116.55
logP6.86
QED0.12
SAscore4.92
Similarity0.27
CC/C=C/c1cc2cc(F)c1NC(COc1ccc(C3=NC(OCCC(=O)OC)=c4nc(CC)cc(C(N)=O)c4=NC3)nc1)CC2
C34H37FN6O5
MolWeight628.71
TPSA150.38
logP3.27
QED0.29
SAscore5.18
Similarity0.26
CCS(=O)(=O)N1C(=O)c2c3cc(c4c2CCO4)C(CC(=O)c2ccc(Br)cc2-c2ccc(F)cc2)=NC31CC/C=C(/C)F
C32H27BrF2N2O5S
MolWeight669.54
TPSA93.11
logP6.88
QED0.23
SAscore4.93
Similarity0.26
CCC1=NC=C(OC(=O)CCc2cc(OC)c(-c3nc(C(=O)NCCCC(=O)O)c(C)n3C)cc2F)N(C)C=CCc2ccccc21
C35H40FN5O6
MolWeight645.73
TPSA135.35
logP5.31
QED0.2
SAscore4.05
Similarity0.26
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)857.74
???
Molecular Refractivity (MR)213.479
???
Volume700
???
Density1.225
???
pKa6.09
???
Check Acidbase
???
nHA12
???
nHD3
???
nRot12
???
nRing7
???
MaxRing15
???
nHet17
???
fChar0
???
nRig45
???
Flexibility0.267
???
Stereo Centers2
???
TPSA192.36
???
logS-5.355
???
logP4.499
???
Medicinal Chemistry
QED0.171
???
SAscore5.288
???
SCscore4.999
???
Fsp30.341
???
NPscore-0.426
???
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 Permeability0.281
???
MDCK Permeability-1.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+
???
F20%---
???
F30%---
???
Distribution
PPB73.572%
???
VD0.528
???
BBB Penetration---
???
Fu14.644%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate-
???
Excretion
CL2.899
???
T1/20.01
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI--
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.072
???
IGC501.98
???
LC50FM5.493
???
LC50DM3.737
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule3 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor--
???