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CC[C@@H](COc1ccccc1)O[P@@](C)(=O)Cl
CC[C@@H](COc1ccccc1)O[P@@](C)(=O)Cl
Optimized 10
CC[C@@H](COc1ccccc1)O[P@@](C)(=O)Oc1csc(Cl)c1
C15H18ClO4PS
MolWeight360.04
TPSA44.76
logP4.39
QED0.58
SAscore3.66
Similarity0.61
CC[C@@H](COc1ccccc1)O[P@@](C)(=O)Sc1ccno1
C14H18NO4PS
MolWeight327.07
TPSA61.56
logP3.76
QED0.67
SAscore3.88
Similarity0.6
CC[C@@H](COc1ccccc1)O[P@@](C)(=O)c1ccccc1
C17H21O3P
MolWeight304.12
TPSA35.53
logP3.8
QED0.72
SAscore3.11
Similarity0.6
CC[C@@H](COc1ccccc1)OP(=O)(O)n1cnnn1
C11H15N4O4P
MolWeight298.08
TPSA99.36
logP0.93
QED0.77
SAscore3.73
Similarity0.58
CC[C@@H](COc1ccccc1)O[P@@](C)(=O)COc1ccc(Cl)c(Cl)c1
C18H21Cl2O4P
MolWeight402.06
TPSA44.76
logP5.69
QED0.47
SAscore3.25
Similarity0.54
CC[C@@H](COc1ccccc1)O[P@](C)(=O)OC[C@H]1OC(=O)N(C)C1=O
C16H22NO7P
MolWeight371.11
TPSA91.37
logP2.58
QED0.62
SAscore4.01
Similarity0.53
CC[C@@H](COc1ccccc1)Oc1onc(COP(C)(=O)Cl)c1C(=O)O
C16H19ClNO7P
MolWeight403.06
TPSA108.09
logP3.89
QED0.59
SAscore3.89
Similarity0.53
CC[C@@H](COc1ccccc1)O[P@@](=O)(O)OC[P@@](C)(=O)c1cccs1
C16H22O6P2S
MolWeight404.06
TPSA82.06
logP3.59
QED0.59
SAscore4.02
Similarity0.52
CC[C@@H](COc1ccccc1)OP(=O)(Cl)CN(CC)C(=O)C1OCCO1
C17H25ClNO6P
MolWeight405.11
TPSA74.3
logP2.94
QED0.55
SAscore3.97
Similarity0.52
CC[C@@H](COc1ccccc1)O[P@@](=O)(Cl)OCC(=O)N1CCOCC1
C16H23ClNO6P
MolWeight391.1
TPSA74.3
logP2.78
QED0.6
SAscore3.38
Similarity0.51
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)262.05
???
Molecular Refractivity (MR)66.48
???
Volume243.76
???
Density1.08
???
Check Acidbase
???
nHA3
???
nHD0
???
nRot6
???
nRing1
???
MaxRing6
???
nHet5
???
fChar0
???
nRig7
???
Flexibility0.86
???
Stereo Centers2
???
TPSA35.53
???
logS-3.863
???
logP3.087
???
Medicinal Chemistry
QED0.73
???
SAscore3.26
???
SCscore2.621
???
Fsp30.45
???
NPscore-0.34
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.404
???
MDCK Permeability0.0
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB92.538%
???
VD3.748
???
BBB Penetration+++
???
Fu22.211%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL6.935
???
T1/20.88
???
Toxicity
hERG Blockers+++
???
H-HT---
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization+++
???
Carcinogencity+++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.046
???
IGC501.489
???
LC50FM5.155
???
LC50DM6.696
???
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 Rule0 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???