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CN(C)c1ccnc([O:1]C[C@@]23CCCN2C[C@H](F)C3)n1
CN(C)c1ccnc([O:1]C[C@@]23CCCN2C[C@H](F)C3)n1
Optimized 10
CN(C)c1ccnc(OC[C@@]23CCC[C@H]2CS(=O)(=O)C3)n1
C14H21N3O3S
MolWeight311.41
TPSA72.39
logP1.14
QED0.83
SAscore4.05
Similarity0.51
CN(C)c1ccnc(CN2CCC[C@@]23CO[C@H](F)C3)n1
C14H21FN4O
MolWeight280.35
TPSA41.49
logP1.59
QED0.84
SAscore4.65
Similarity0.48
CN(C)c1ccnc(OC[C@H]2CCCN2C[C@H]2CCOC2)n1
C16H26N4O2
MolWeight306.41
TPSA50.72
logP1.42
QED0.79
SAscore3.49
Similarity0.44
CN(C)c1ccnc(OCC[C@@]2(CO)COCCCN2C)n1
C15H26N4O3
MolWeight310.4
TPSA70.95
logP0.4
QED0.81
SAscore3.74
Similarity0.43
CN(C)c1ccnc(CN2CCCN3C[C@@]2(C)CC[C@H]3F)n1
C16H26FN5
MolWeight307.42
TPSA35.5
logP1.9
QED0.8
SAscore5.02
Similarity0.42
COC(=O)c1ccc(OC[C@@]23CCCN2CC[C@H](F)C3)nc1
C16H21FN2O3
MolWeight308.35
TPSA51.66
logP2.21
QED0.8
SAscore3.62
Similarity0.41
CN(C)c1ccnc(CN2C[C@@H]3CCCC[C@@]3(F)C2(F)F)n1
C15H21F3N4
MolWeight314.35
TPSA32.26
logP2.85
QED0.8
SAscore4.17
Similarity0.4
CN(C)c1ccnc(CN=C(O)C[C@@]23CCCN2C(=O)CC3)n1
C16H23N5O2
MolWeight317.39
TPSA81.92
logP1.54
QED0.66
SAscore3.96
Similarity0.4
CN(C)c1nccc(SC[C@@]23CCCN2CC(=O)C3)c1F
C15H20FN3OS
MolWeight309.41
TPSA36.44
logP2.19
QED0.8
SAscore3.9
Similarity0.38
CC=Cc1nc(OC[C@@]23CCCN(CC2)C3(F)F)ncc1OC
C16H21F2N3O2
MolWeight325.36
TPSA47.48
logP2.98
QED0.78
SAscore5.04
Similarity0.33
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)280.35
???
Molecular Refractivity (MR)74.905
???
Volume258
???
Density1.087
???
pKa8.136
???
Check Acidbase
???
nHA5
???
nHD0
???
nRot4
???
nRing3
???
MaxRing8
???
nHet6
???
fChar0
???
nRig15
???
Flexibility0.267
???
Stereo Centers2
???
TPSA41.49
???
logS-1.927
???
logP1.498
???
Medicinal Chemistry
QED0.836
???
SAscore4.107
???
SCscore4.316
???
Fsp30.714
???
NPscore-0.698
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.295
???
MDCK Permeability-1.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB64.810%
???
VD2.06
???
BBB Penetration+++
???
Fu74.068%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.627
???
T1/20.919
???
Toxicity
hERG Blockers-
???
H-HT+
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.673
???
IGC50-1.311
???
LC50FM4.019
???
LC50DM10.377
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???