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Cc1cccc2c1ccn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
Cc1cccc2c1ccn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
Optimized 10
Cc1cccc2c1ccn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)c2ccc(Cl)o2)O1
C18H19ClNO6P
MolWeight411.06
TPSA94.06
logP2.02
QED0.63
SAscore4.25
Similarity0.69
Cc1cccc2c1ccn2[C@H]1C[C@H](O)[C@@H](COC2OP(=O)(O)O2)O1
C15H18NO7P
MolWeight355.08
TPSA99.38
logP0.91
QED0.81
SAscore4.18
Similarity0.66
Cc1cccc2c1ccn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)C12CCC2
C18H24NO5P
MolWeight365.14
TPSA91.92
logP2.35
QED0.72
SAscore4.54
Similarity0.62
Cc1cccc2c1ccn2C[C@@H]1CC(=O)O[C@H](COP(=O)(O)O)[C@@H](O)C1
C17H22NO7P
MolWeight383.11
TPSA118.22
logP0.64
QED0.53
SAscore3.81
Similarity0.62
Cc1cccc2c1ccn2[C@H]1C[C@H](O)[C@@H](COC(=O)c2ccco2)O1
C19H19NO5
MolWeight341.13
TPSA73.83
logP2.24
QED0.74
SAscore3.46
Similarity0.6
CCOP(=O)(O)OC[C@H]1OC[C@@H](n2ccc3c(C)cccc32)C[C@@H]1O
C17H24NO6P
MolWeight369.13
TPSA90.15
logP1.75
QED0.76
SAscore3.91
Similarity0.6
Cc1cccc2c1ccn2[C@@H]1CC[C@@H](COP(=O)(O)O)OC1
C15H20NO5P
MolWeight325.11
TPSA80.92
logP2.16
QED0.84
SAscore3.41
Similarity0.6
CCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc3c(-c4ccccc4C)cccc32)C[C@@H]1O
C22H26NO6P
MolWeight431.15
TPSA90.15
logP3.66
QED0.54
SAscore3.73
Similarity0.59
Cc1cccc2c1ccn2[C@H]1C[C@H](O)CN(COP(=O)(O)O)C1
C15H21N2O5P
MolWeight340.12
TPSA95.16
logP0.7
QED0.73
SAscore3.62
Similarity0.58
Cc1cccc2c1ccn2[C@H]1C[C@H](O)[C@@H](COc2ccc(CO)cc2)O1
C21H23NO4
MolWeight353.16
TPSA63.85
logP2.92
QED0.74
SAscore3.31
Similarity0.58
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)327.09
???
Molecular Refractivity (MR)79.2
???
Volume298.05
???
Density1.1
???
Check Acidacid
???
nHA5
???
nHD3
???
nRot4
???
nRing3
???
MaxRing9
???
nHet8
???
fChar0
???
nRig16
???
Flexibility0.25
???
Stereo Centers3
???
TPSA101.15
???
logS-2.13
???
logP0.574
???
Medicinal Chemistry
QED0.74
???
SAscore3.61
???
SCscore3.441
???
Fsp30.43
???
NPscore0.77
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.003
???
MDCK Permeability0.0
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%+++
???
Distribution
PPB51.331%
???
VD1.249
???
BBB Penetration---
???
Fu47.284%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL6.875
???
T1/20.97
???
Toxicity
hERG Blockers---
???
H-HT---
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+++
???
Carcinogencity+++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.429
???
IGC50-0.084
???
LC50FM4.4
???
LC50DM8.054
???
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 Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???