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CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
Optimized 10
CC[PH](CC)(CC)S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1O
C15H29O6PS
MolWeight368.14
TPSA82.06
logP1.22
QED0.52
SAscore4.88
Similarity0.43
CCP1(CC)(CC)C(OC(C)=O)[SH]1COC(C)=O
C12H25O4PS
MolWeight296.12
TPSA52.6
logP1.44
QED0.35
SAscore5.17
Similarity0.28
CCN1C(=O)[C@@H](C(=O)OC)O[C@H]1COP(=O)(CC)CC
C12H22NO6P
MolWeight307.12
TPSA82.14
logP0.88
QED0.4
SAscore4.44
Similarity0.23
CC[PH](CC)(CC)[C@H](COC(C)=O)C(=O)OC
C12H25O4P
MolWeight264.15
TPSA52.6
logP2.15
QED0.52
SAscore4.41
Similarity0.23
CC[PH]1(CC)S[C@@H](OC(C)=O)C(OC(C)=O)=C1C
C12H21O4PS
MolWeight292.09
TPSA52.6
logP2.5
QED0.59
SAscore4.72
Similarity0.22
CC[PH](CC)(CC)[C@@H]1C[C@H](OC(C)=O)C(=O)O[C@H]1C
C14H27O4P
MolWeight290.16
TPSA52.6
logP1.08
QED0.58
SAscore5.0
Similarity0.22
CC[PH](CC)(CC)S[C@H]1C[C@@H](OC(C)=O)C1
C12H25O2PS
MolWeight264.13
TPSA26.3
logP2.89
QED0.54
SAscore4.25
Similarity0.2
CC[PH]1(CC)CCC(OC)[C@H](OC(C)=O)S1
C11H23O3PS
MolWeight266.11
TPSA35.53
logP2.08
QED0.58
SAscore5.19
Similarity0.17
CC[PH]1(CC)CCOC(C)(COC(C)=O)OS1
C11H23O4PS
MolWeight282.11
TPSA44.76
logP2.22
QED0.45
SAscore5.08
Similarity0.16
CC[PH]1(CC)C(C)C1C(C)=O
C9H19OP
MolWeight174.12
TPSA17.07
logP1.21
QED0.6
SAscore5.46
Similarity0.14
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)678.49
???
Molecular Refractivity (MR)118.09
???
Volume462
???
Density1.469
???
pKa5.224
???
Check Acidbase
???
nHA10
???
nHD0
???
nRot10
???
nRing1
???
MaxRing6
???
nHet12
???
fChar0
???
nRig11
???
Flexibility0.909
???
Stereo Centers5
???
TPSA114.43
???
logS-3.009
???
logP2.793
???
Medicinal Chemistry
QED0.148
???
SAscore4.861
???
SCscore2.599
???
Fsp30.8
???
NPscore0.844
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.063
???
MDCK Permeability-2.1e-05
???
Pgp-inhibitor-
???
Pgp-substrate+
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB53.773%
???
VD0.603
???
BBB Penetration---
???
Fu33.365%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL2.542
???
T1/20.914
???
Toxicity
hERG Blockers++
???
H-HT--
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.337
???
IGC501.63
???
LC50FM5.363
???
LC50DM4.708
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???