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O=[As](O)(O)c1ccc(NCCNc2ccc([As](=O)(O)O)cc2)cc1
O=[As](O)(O)c1ccc(NCCNc2ccc([As](=O)(O)O)cc2)cc1
Optimized 10
O=P(O)(O)c1ccc(NCCNc2cccs2)cc1
C12H15N2O3PS
MolWeight298.05
TPSA81.59
logP1.6
QED0.48
SAscore2.69
Similarity0.38
O=P(O)(O)c1ccc(NCCNC2=CC=C(I)C2)cc1
C13H16IN2O3P
MolWeight405.99
TPSA81.59
logP1.29
QED0.33
SAscore3.31
Similarity0.36
O=S1C(BO)=CC=C1NCCNc1ccc(OCOO)cc1
C13H17BN2O5S
MolWeight324.1
TPSA100.05
logP-0.33
QED0.17
SAscore4.34
Similarity0.33
O=C(O)C(S)=CNCCNc1ccc([S+](=O)(O)O)cc1
C11H15N2O5S2+
MolWeight319.04
TPSA118.89
logP0.58
QED0.19
SAscore4.01
Similarity0.3
O=P(O)(O)c1ccc(NCCn2cc(F)cc2F)cc1
C12H13F2N2O3P
MolWeight302.06
TPSA74.49
logP0.51
QED0.73
SAscore3.01
Similarity0.29
OOCOc1ccc(NCCNC2=CC3=C(CC3)NC2)cc1
C16H21N3O3
MolWeight303.16
TPSA74.78
logP2.16
QED0.25
SAscore3.39
Similarity0.28
O=C1CC(O)=CN1CCNc1ccc(OCOO)cc1
C13H16N2O5
MolWeight280.11
TPSA91.26
logP1.08
QED0.4
SAscore3.13
Similarity0.27
O=P(O)(O)c1ccc(NCCN2CC2)cc1
C10H15N2O3P
MolWeight242.08
TPSA72.57
logP0.06
QED0.51
SAscore2.3
Similarity0.26
O=S(=O)(O)c1ccc(NCC2CN2)cc1
C9H12N2O3S
MolWeight228.06
TPSA88.34
logP-0.3
QED0.51
SAscore2.7
Similarity0.23
OOCOc1ccc(NCC2NC=C2Cl)cc1
C11H13ClN2O3
MolWeight256.06
TPSA62.75
logP2.15
QED0.41
SAscore3.58
Similarity0.22
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)460.15
???
Molecular Refractivity (MR)90.888
???
Volume321
???
Density1.433
???
pKa5.042
???
Check Acidacid
???
nHA4
???
nHD6
???
nRot7
???
nRing2
???
MaxRing6
???
nHet10
???
fChar0
???
nRig14
???
Flexibility0.5
???
Stereo Centers0
???
TPSA139.12
???
logS-3.35
???
logP-1.667
???
Medicinal Chemistry
QED0.213
???
SAscore3.179
???
SCscore2.026
???
Fsp30.143
???
NPscore-0.415
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.477
???
MDCK Permeability-5.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB51.814%
???
VD0.608
???
BBB Penetration---
???
Fu45.285%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.438
???
T1/20.004
???
Toxicity
hERG Blockers+
???
H-HT--
???
DILI+
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors0.041
???
IGC502.409
???
LC50FM4.013
???
LC50DM5.39
???
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 Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???