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O=C(COc1ccc(CO)cc1)N1CC[C@@H](Oc2ccccc2C(F)(F)F)C1
O=C(COc1ccc(CO)cc1)N1CC[C@@H](Oc2ccccc2C(F)(F)F)C1
Optimized 10
O=C(COc1ccc(CO)cc1)N1CCN(Cc2ccccc2C(F)(F)F)C1
C20H21F3N2O3
MolWeight394.39
TPSA53.01
logP2.88
QED0.82
SAscore2.26
Similarity0.66
O=C(COc1ccc(CO)cc1)N1CC[C@@H](OCc2ccccc2C(F)F)C1
C21H23F2NO4
MolWeight391.41
TPSA59.0
logP3.31
QED0.75
SAscore2.8
Similarity0.66
O=C(COc1ccc(CO)cc1)N1CC[C@H](c2c(F)ccc3ccccc23)C1
C23H22FNO3
MolWeight379.43
TPSA49.77
logP3.87
QED0.73
SAscore2.59
Similarity0.57
O=C(COc1ccc(CO)cc1)NCCO[CH]c1ccccc1C(F)(F)F
C19H19F3NO4
MolWeight382.36
TPSA67.79
logP2.92
QED0.66
SAscore2.5
Similarity0.55
O=C(COc1ccc(CO)cc1)N1CC(CN2Cc3ccccc3C2(F)F)C1
C21H22F2N2O3
MolWeight388.41
TPSA53.01
logP2.58
QED0.77
SAscore2.77
Similarity0.53
C[C@@H]1CN(C(=O)COc2ccc(CO)cc2)C[C@H]1Oc1nc2ccccc2s1
C21H22N2O4S
MolWeight398.48
TPSA71.89
logP3.09
QED0.69
SAscore3.15
Similarity0.51
O=C(OC1CCN(C(=O)COc2ccccc2)C1)c1cccc(OC(F)(F)F)c1
C20H18F3NO5
MolWeight409.36
TPSA65.07
logP3.42
QED0.68
SAscore2.6
Similarity0.5
O=C(COc1cccc(CO)c1)N1CC[C@@H](Oc2c(Cl)ccnc2Cl)C1
C18H18Cl2N2O4
MolWeight397.26
TPSA71.89
logP2.94
QED0.76
SAscore2.9
Similarity0.47
COC(=O)[C@@H](COc1ccc(OC)cc1)N1CC[C@@H](Oc2ccccc2C(=O)O)C1
C22H25NO7
MolWeight415.44
TPSA94.53
logP2.47
QED0.62
SAscore3.04
Similarity0.43
CC(C)(C)Oc1ccc(OCC(=O)N2CC[C@@H](c3ccccc3)C2)c(Cl)c1
C22H26ClNO3
MolWeight387.91
TPSA38.77
logP4.91
QED0.73
SAscore2.56
Similarity0.42
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)395.38
???
Molecular Refractivity (MR)94.917
???
Volume335
???
Density1.18
???
pKa5.331
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot6
???
nRing3
???
MaxRing6
???
nHet8
???
fChar0
???
nRig18
???
Flexibility0.333
???
Stereo Centers1
???
TPSA59.0
???
logS-4.25
???
logP3.256
???
Medicinal Chemistry
QED0.816
???
SAscore2.636
???
SCscore4.104
???
Fsp30.35
???
NPscore-1.07
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.213
???
MDCK Permeability1.2e-05
???
Pgp-inhibitor+
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.200%
???
VD2.4
???
BBB Penetration-
???
Fu10.360%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+
???
CYP3A4 inhibitor+
???
CYP3A4 substrate++
???
Excretion
CL1.06
???
T1/20.51
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI--
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.115
???
IGC501.706
???
LC50FM5.323
???
LC50DM7.232
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???