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Nc1nc(=O)c2cc(CC(O)(CNCC(=O)N[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2[nH]1
Nc1nc(=O)c2cc(CC(O)(CNCC(=O)N[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2[nH]1
Optimized 10
Nc1nc(=O)c2cc(CC(O)(CNC(=O)c3ccc(CCCO)cc3)CC(=O)O)ccc2[nH]1
C23H26N4O6
MolWeight454.19
TPSA178.63
logP0.56
QED0.26
SAscore3.15
Similarity0.44
CC[C@H](CC(=O)O)NC(=O)CNCC(O)(Cc1ccc2[nH]c(N)nc(=O)c2c1)C1=CC=C1
C22H27N5O5
MolWeight441.2
TPSA170.43
logP0.15
QED0.29
SAscore3.86
Similarity0.43
Nc1nc(=O)c2cc(CC(O)(CNCC(=O)N[C@@H](C(=O)O)C3CC3)c3ccc(F)s3)ccc2[nH]1
C22H24FN5O5S
MolWeight489.15
TPSA170.43
logP0.48
QED0.24
SAscore3.97
Similarity0.42
Nc1nc(=O)c2cc(CC(O)(CNC(=O)c3ccc(O)cc3)C3CC3)ccc2[nH]1
C21H22N4O4
MolWeight394.16
TPSA141.33
logP1.12
QED0.43
SAscore3.12
Similarity0.39
Nc1nc(=O)c2cc(CC(O)(CNCC(=O)N[C@@H]3CCOC3=O)c3ccc(C4CCC4)s3)ccc2[nH]1
C25H29N5O5S
MolWeight511.19
TPSA159.43
logP1.41
QED0.27
SAscore4.0
Similarity0.38
Nc1nc(=O)c2cc(CNCC(=O)N[C@@H](CCC(F)(F)F)C(=O)O)ccc2[nH]1
C16H18F3N5O4
MolWeight401.13
TPSA150.2
logP-0.53
QED0.43
SAscore3.02
Similarity0.37
Nc1nc(=O)c2cc(CC(O)(CNC(=O)C3=CC=C(CC(=O)O)C3)C3=CC=C3)ccc2[nH]1
C23H22N4O5
MolWeight434.16
TPSA158.4
logP0.58
QED0.42
SAscore3.91
Similarity0.36
Nc1nc(=O)c2cc(CC(O)(CNC(=O)c3ccc(CC(F)(F)F)cc3)c3cccs3)ccc2[nH]1
C24H21F3N4O3S
MolWeight502.13
TPSA121.1
logP3.56
QED0.31
SAscore3.35
Similarity0.36
Nc1nc(=O)c2cc(CC(O)(CNCC(=O)N3CC[C@H](O)C3)C(=O)O)ccc2[nH]1
C18H23N5O6
MolWeight405.16
TPSA181.87
logP-1.79
QED0.3
SAscore3.64
Similarity0.35
Nc1nc(=O)c2cc(CNCC(=O)c3ccc(C4CC4)cc3)ccc2[nH]1
C20H20N4O2
MolWeight348.16
TPSA100.87
logP2.1
QED0.59
SAscore2.32
Similarity0.34
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)752.63
???
Molecular Refractivity (MR)176.262
???
Volume617
???
Density1.22
???
pKa4.406
???
Check Acidacid
???
nHA14
???
nHD12
???
nRot17
???
nRing4
???
MaxRing10
???
nHet22
???
fChar0
???
nRig28
???
Flexibility0.607
???
Stereo Centers6
???
TPSA353.28
???
logS-0.63
???
logP-2.755
???
Medicinal Chemistry
QED0.062
???
SAscore4.732
???
SCscore5.0
???
Fsp30.4
???
NPscore0.321
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.677
???
MDCK Permeability-3.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB56.200%
???
VD0.412
???
BBB Penetration---
???
Fu20.738%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL1.635
???
T1/20.422
???
Toxicity
hERG Blockers++
???
H-HT--
???
DILI---
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.756
???
IGC501.749
???
LC50FM4.838
???
LC50DM3.907
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+
???
HIV inhibitor---
???