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O=C(c1ccc2ccccc2c1)[C@@H](c1cccc2ccccc12)P(=O)(O)O
O=C(c1ccc2ccccc2c1)[C@@H](c1cccc2ccccc12)P(=O)(O)O
Optimized 10
O=C(c1ccc2ccccc2c1)N(c1cccc2ccccc12)P(=O)(O)O
C21H16NO4P
MolWeight377.08
TPSA77.84
logP4.13
QED0.51
SAscore2.38
Similarity0.73
O=C(c1ccc2ccccc2c1)[C@@H](c1cccc2ccccc12)S(=O)(=O)B(O)O
C22H17BO5S
MolWeight404.09
TPSA91.67
logP3.81
QED0.39
SAscore3.05
Similarity0.73
CC1=CN1[C@@H](C(=O)c1ccc2ccccc2c1)c1cccc2ccccc12
C25H19NO
MolWeight349.15
TPSA20.08
logP6.56
QED0.42
SAscore3.01
Similarity0.7
O=C(O)c1ccccc1P(=O)(O)[C@@H](C(=O)c1ccc2ccccc2c1)c1cccc2ccccc12
C29H21O5P
MolWeight480.11
TPSA91.67
logP5.79
QED0.22
SAscore3.28
Similarity0.7
Cn1ncc2c([C@H](C(=O)c3ccc4ccccc4c3)P(=O)(O)O)cccc21
C20H17N2O4P
MolWeight380.09
TPSA92.42
logP3.51
QED0.41
SAscore3.03
Similarity0.68
CCP(=O)(O)[C@@H](C(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1
C24H21O3P
MolWeight388.12
TPSA54.37
logP5.15
QED0.33
SAscore3.14
Similarity0.67
O=C(c1ccc2ccccc2c1)[C@@H](c1cccc2ccccc12)N1CCS(=O)(=O)C1
C25H21NO3S
MolWeight415.12
TPSA54.45
logP4.97
QED0.46
SAscore3.0
Similarity0.66
O=C(OP(=O)(c1cccc2ccccc12)S(=O)(=O)O)c1ccc2ccccc2c1
C21H15O6PS
MolWeight426.03
TPSA97.74
logP3.64
QED0.38
SAscore3.05
Similarity0.64
O=C(c1ccc2ccccc2c1)[C@@H](C1=Cc2ccccc2OC1)P(=O)(O)O
C21H17O5P
MolWeight380.08
TPSA83.83
logP3.82
QED0.53
SAscore3.13
Similarity0.64
O=C(c1ccccccco1)[C@@H](c1cccc2ccccc12)P(=O)(O)O
C20H17O5P
MolWeight368.08
TPSA87.74
logP3.65
QED0.52
SAscore3.23
Similarity0.62
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)376.35
???
Molecular Refractivity (MR)107.012
???
Volume322
???
Density1.169
???
pKa5.674
???
Check Acidacid
???
nHA2
???
nHD2
???
nRot4
???
nRing4
???
MaxRing10
???
nHet5
???
fChar0
???
nRig24
???
Flexibility0.167
???
Stereo Centers1
???
TPSA74.6
???
logS-3.998
???
logP5.095
???
Medicinal Chemistry
QED0.384
???
SAscore2.679
???
SCscore2.971
???
Fsp30.045
???
NPscore-0.163
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.272
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB100.000%
???
VD3.931
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate-
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL0.767
???
T1/20.944
???
Toxicity
hERG Blockers++
???
H-HT--
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors1.646
???
IGC502.357
???
LC50FM5.774
???
LC50DM7.718
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???