BackBack |Pangu Molecule Optimizer
COC(=O)C(c1ccccc1)C1CCCCN1
COC(=O)C(c1ccccc1)C1CCCCN1
Optimized 10
COC(=O)C(c1ccccc1)C(N)C1CCCCN1
C15H22N2O2
MolWeight262.17
TPSA64.35
logP0.74
QED0.81
SAscore3.4
Similarity0.75
COC(=O)C(c1ccccc1)C1CCCCC(N(C)C(=O)O)CCCCN1
C21H32N2O4
MolWeight376.24
TPSA78.87
logP2.69
QED0.78
SAscore3.77
Similarity0.64
COC(=O)C(c1ccccc1)C1CCN(c2ccccc2)CCCCCN1
C23H30N2O2
MolWeight366.23
TPSA41.57
logP3.67
QED0.83
SAscore3.34
Similarity0.58
COC(=O)C(c1ccccc1)C1CCC(OC)CC1OC(O)C1CCCCN1
C22H33NO5
MolWeight391.24
TPSA77.02
logP2.86
QED0.55
SAscore4.29
Similarity0.57
COC(=O)C(c1ccccc1)C1CCNC(C)(C)C1
C16H23NO2
MolWeight261.17
TPSA38.33
logP2.36
QED0.85
SAscore3.22
Similarity0.57
COC(=O)C(c1ccccc1)C1CCCCN1C(=O)CO
C16H21NO4
MolWeight291.15
TPSA66.84
logP1.16
QED0.85
SAscore3.01
Similarity0.57
COC(=O)C(c1ccccc1)C1CCCCN1OC(O)C(O)C1CCN1
C19H28N2O5
MolWeight364.2
TPSA91.26
logP0.73
QED0.49
SAscore4.22
Similarity0.56
COC(=O)C(c1ccccc1)C1CCCCN1COC(=O)C(C)C1CCCN1
C22H32N2O4
MolWeight388.24
TPSA67.87
logP2.89
QED0.72
SAscore3.91
Similarity0.55
COC(=O)C(c1ccccc1)C1CCCC2CCNCC21
C18H25NO2
MolWeight287.19
TPSA38.33
logP2.51
QED0.87
SAscore3.6
Similarity0.55
COC(=O)C(c1ccccc1)C1CCCCC1COC(=O)CN
C18H25NO4
MolWeight319.18
TPSA78.62
logP2.05
QED0.81
SAscore3.43
Similarity0.52
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)233.31
???
Molecular Refractivity (MR)66.841
???
Volume228
???
Density1.023
???
pKa7.685
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot3
???
nRing2
???
MaxRing6
???
nHet3
???
fChar0
???
nRig13
???
Flexibility0.231
???
Stereo Centers2
???
TPSA38.33
???
logS-2.004
???
logP2.085
???
Medicinal Chemistry
QED0.812
???
SAscore2.884
???
SCscore2.595
???
Fsp30.5
???
NPscore0.182
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.299
???
MDCK Permeability2.2e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB55.324%
???
VD2.051
???
BBB Penetration+++
???
Fu55.314%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL1.369
???
T1/20.763
???
Toxicity
hERG Blockers-
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.24
???
IGC500.254
???
LC50FM3.419
???
LC50DM9.758
???
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 Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???