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N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)cc12
N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)cc12
Optimized 10
N#Cc1ccc(CCCOCCNCc2cccc(C(=O)N3CCNC4CN(CCN(CC(=O)O)CCN4CC(=O)O)CC3)c2)nc1
C33H46N8O6
MolWeight650.78
TPSA174.6
logP0.15
QED0.2
SAscore5.01
Similarity0.33
N#C[C@@H]1CC(F)(F)CN1C(=O)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCNC(=O)c2cccnc2N2CCC(CC(=O)O)(C(=O)O)C2)cc1
C36H35F2N7O8
MolWeight731.71
TPSA222.13
logP3.35
QED0.13
SAscore4.11
Similarity0.31
CCNCCN[C@H]1C=CCN(C(=O)CCCN2CCC(CC(=O)O)=C(C(=O)N3C[C@H]4CCC3CN(CC(=O)O)CCN4CC(=O)O)C2)C[CH]C1
C35H56N7O8
MolWeight702.87
TPSA186.3
logP-0.05
QED0.11
SAscore5.93
Similarity0.3
COCCC1N(C)CCN1C(=O)CCC(=O)N1CCN(C(=O)c2ccnc3c2NCCn2c(c(CC(=O)O)c4ccccc4c2=O)CC3)CC1
C36H45N7O7
MolWeight687.8
TPSA157.62
logP1.44
QED0.34
SAscore4.37
Similarity0.3
COC(=O)[C@H]1CC[C@H](CNCCCN2CCN(CC(=O)NCc3cccc(C(=O)NCCCC(=O)O)c3)CC2)[C@H](NCC(=O)O)C1
C32H50N6O8
MolWeight646.79
TPSA189.64
logP0.13
QED0.09
SAscore3.79
Similarity0.29
N#C[C@@H]1CC=CCN1C(=O)C1CCN(C(=O)c2ccc(N3CCC4CCN(CC(=O)N5CCC(F)(F)C5)CC(=O)C3C4)cc2)C1
C33H40F2N6O4
MolWeight622.72
TPSA108.27
logP2.56
QED0.47
SAscore5.19
Similarity0.28
CC=C1CNCC(=O)NCCCNCC1NC(=O)c1cccc2nccc(OCCCC(=O)N3CC(F)(F)CC[C@H]3C#N)c12
C31H39F2N7O4
MolWeight611.69
TPSA148.48
logP2.29
QED0.28
SAscore4.78
Similarity0.27
C[C@@H]1C(C(=O)NCCCNC(=O)c2cc(C(=O)NCC(F)(F)CC(=O)O)ccn2)CN(C2CCC2)CCN1C1CCN(CC(=O)O)C1
C31H45F2N7O7
MolWeight665.74
TPSA184.51
logP0.49
QED0.16
SAscore4.25
Similarity0.27
C=CCC1c2ccccc2CN1C(=O)CNC(=O)c1ccccc1OCCCN1CCNC(CNC(=O)CCCC(=O)O)C(=O)C1
C34H43N5O7
MolWeight633.75
TPSA157.38
logP2.06
QED0.16
SAscore3.88
Similarity0.27
C[C@H](C#N)[CH]C1CN(C(=O)c2ccc(C(=O)NCC[C@@H]3CCN(CCC(CO)(CO)CC(=O)O)C[C@@H]3CC(=O)O)cc2)CCN1C(=O)C1CC1
C36H50N5O9
MolWeight696.82
TPSA211.81
logP1.48
QED0.16
SAscore4.68
Similarity0.26
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)872.93
???
Molecular Refractivity (MR)216.554
???
Volume762
???
Density1.146
???
pKa4.771
???
Check Acidacid
???
nHA14
???
nHD4
???
nRot16
???
nRing5
???
MaxRing12
???
nHet22
???
fChar0
???
nRig41
???
Flexibility0.39
???
Stereo Centers1
???
TPSA243.73
???
logS-2.182
???
logP-0.887
???
Medicinal Chemistry
QED0.15
???
SAscore4.42
???
SCscore5.0
???
Fsp30.6
???
NPscore-0.911
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule3 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.291
???
MDCK Permeability-2.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB31.271%
???
VD0.322
???
BBB Penetration---
???
Fu7.532%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+
???
CYP3A4 substrate---
???
Excretion
CL2.422
???
T1/20.011
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI-
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.137
???
IGC501.798
???
LC50FM5.156
???
LC50DM3.129
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???