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CC(C)(C)NC[C@H](O)COc1cccc2c1CC(C#N)=N2
CC(C)(C)NC[C@H](O)COc1cccc2c1CC(C#N)=N2
Optimized 10
CC(C)(C)NC[C@H](O)COc1cccc2c1CC(C#N)=NC(N)=C2
C18H24N4O2
MolWeight328.19
TPSA103.66
logP1.63
QED0.76
SAscore3.72
Similarity0.75
CN1N=C(C#N)Cc2c(OC[C@@H](O)CNC(C)(C)C)cccc21
C17H24N4O2
MolWeight316.19
TPSA80.88
logP1.88
QED0.86
SAscore3.54
Similarity0.73
CC(C)(C)NC[C@H](O)COc1cccc2c1CC(C#N)=NC(O)=CC2
C19H25N3O3
MolWeight343.19
TPSA97.87
logP2.45
QED0.76
SAscore3.74
Similarity0.72
CC(C)(C)NC[C@H](O)COc1cccc2c1CC(C#N)=C2
C17H22N2O2
MolWeight286.17
TPSA65.28
logP2.33
QED0.87
SAscore3.4
Similarity0.68
CC(C)(C)NC[C@H](O)COc1cccc2c1CC(C#N)=NC=CC=CC=N2
C21H26N4O2
MolWeight366.21
TPSA90.0
logP2.76
QED0.84
SAscore4.31
Similarity0.68
CC(C)(C)NC[C@H](O)COc1cccc2c1CC(C#N)=NC2C1CC1
C20H27N3O2
MolWeight341.21
TPSA77.64
logP3.04
QED0.83
SAscore3.92
Similarity0.67
CC(C)(C)NC[C@H](O)COc1cccc2c1C2
C14H21NO2
MolWeight235.16
TPSA41.49
logP1.7
QED0.83
SAscore2.82
Similarity0.67
CC(C)(C)NC[C@H](O)COc1cccc2c1CC(C#N)=Nc1cccc(C(=O)O)c1-2
C23H25N3O4
MolWeight407.18
TPSA114.94
logP2.93
QED0.68
SAscore3.44
Similarity0.66
CC(C)(C)NC[C@H](O)COc1cccc2c1CC(C#N)=NC1=CC=CC1=C2
C22H25N3O2
MolWeight363.19
TPSA77.64
logP3.11
QED0.84
SAscore3.91
Similarity0.65
CC(C)(C)NC[C@H](O)COc1cccc2c1CC(C#N)=Nc1cccc-2c1
C22H25N3O2
MolWeight363.19
TPSA77.64
logP3.54
QED0.85
SAscore4.2
Similarity0.65
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)287.36
???
Molecular Refractivity (MR)82.112
???
Volume276
???
Density1.041
???
pKa6.914
???
Check Acidbase
???
nHA5
???
nHD2
???
nRot5
???
nRing2
???
MaxRing9
???
nHet5
???
fChar0
???
nRig11
???
Flexibility0.455
???
Stereo Centers1
???
TPSA77.64
???
logS-2.627
???
logP1.967
???
Medicinal Chemistry
QED0.868
???
SAscore3.412
???
SCscore3.538
???
Fsp30.5
???
NPscore-0.554
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.297
???
MDCK Permeability5.1e-06
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB58.688%
???
VD0.935
???
BBB Penetration-
???
Fu61.754%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.412
???
T1/20.881
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.717
???
IGC50-0.899
???
LC50FM4.346
???
LC50DM9.822
???
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---
???