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O=P(O)(O)C(F)(F)c1ccc(CCCCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
O=P(O)(O)C(F)(F)c1ccc(CCCCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
Optimized 10
O=P(O)(O)C(F)(F)c1ccc(CCCCc2ccc(C(F)(F)F)o2)cc1
C16H16F5O4P
MolWeight398.07
TPSA70.67
logP4.64
QED0.39
SAscore2.72
Similarity0.6
O=P(O)(O)CCCCc1ccc(C(F)(F)P(=O)(O)O)cc1
C11H16F2O6P2
MolWeight344.04
TPSA115.06
logP2.2
QED0.45
SAscore2.68
Similarity0.59
O=P(O)(O)C(F)(F)c1ccc(CCCCc2ccc3c(c2)CNS3(=O)=O)cc1
C18H20F2NO5PS
MolWeight431.08
TPSA103.7
logP3.35
QED0.46
SAscore2.93
Similarity0.55
O=P(O)(O)c1ccc2c(c1)C(CCc1ccc(C(F)(F)P(=O)(O)O)cc1)C2
C17H18F2O6P2
MolWeight418.05
TPSA115.06
logP1.88
QED0.54
SAscore3.45
Similarity0.5
O=P(O)(O)c1ccc(/C=C/CCc2ccc(C(F)(F)P(=O)(O)O)cc2)[nH]1
C15H17F2NO6P2
MolWeight407.05
TPSA130.85
logP1.71
QED0.45
SAscore3.36
Similarity0.5
O=P(O)(O)C(F)(F)c1ccc(CCCCC(O)c2ccc(S(=O)(=O)O)cc2Cl)cc1
C18H20ClF2O7PS
MolWeight484.03
TPSA132.13
logP3.94
QED0.24
SAscore3.07
Similarity0.5
O=P1(O)OCC1=CC=CCCCCc1ccc(C(F)(F)P(=O)(O)O)cc1
C16H20F2O6P2
MolWeight408.07
TPSA104.06
logP2.83
QED0.44
SAscore3.95
Similarity0.44
O=P(O)(O)C(F)(F)c1ccc(CCCC2C=C3C=C(CC3)C2)cc1
C18H21F2O3P
MolWeight354.12
TPSA57.53
logP4.28
QED0.71
SAscore4.56
Similarity0.43
O=P(O)(O)c1ccc(CCCCc2ccc3c(c2)SC3(F)F)cc1
C17H17F2O3PS
MolWeight370.06
TPSA57.53
logP4.27
QED0.59
SAscore3.0
Similarity0.43
O=C1C(CCc2ccc(C(F)(F)P(=O)(O)O)cc2)CC1(F)F
C13H13F4O4P
MolWeight340.05
TPSA74.6
logP2.63
QED0.64
SAscore3.54
Similarity0.42
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)470.29
???
Molecular Refractivity (MR)101.402
???
Volume373
???
Density1.261
???
pKa4.66
???
Check Acidacid
???
nHA2
???
nHD4
???
nRot9
???
nRing2
???
MaxRing6
???
nHet12
???
fChar0
???
nRig14
???
Flexibility0.643
???
Stereo Centers0
???
TPSA115.06
???
logS-4.085
???
logP4.706
???
Medicinal Chemistry
QED0.24
???
SAscore2.583
???
SCscore3.632
???
Fsp30.333
???
NPscore-0.088
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.216
???
MDCK Permeability2.2e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA-
???
F20%---
???
F30%---
???
Distribution
PPB98.499%
???
VD1.844
???
BBB Penetration---
???
Fu3.253%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate+
???
Excretion
CL0.975
???
T1/20.959
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors1.512
???
IGC502.469
???
LC50FM5.546
???
LC50DM6.05
???
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 Rule2 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor++
???