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CCCC[C@H](N)C(O)(O)CNC1CC1
CCCC[C@H](N)C(O)(O)CNC1CC1
Optimized 10
CCCC[C@H](N)C(O)(O)CN(C)C(=O)CNC1CC1
C13H27N3O3
MolWeight273.21
TPSA98.82
logP0.08
QED0.42
SAscore3.42
Similarity0.61
CCCC[C@H](N)C(O)(O)CNC1CC12CCC2
C13H26N2O2
MolWeight242.2
TPSA78.51
logP1.28
QED0.5
SAscore4.59
Similarity0.6
CCCC[C@H](N)C(O)(O)CNC1CCCC(N=C(O)C(F)(F)F)CC1
C16H30F3N3O3
MolWeight369.22
TPSA111.1
logP1.97
QED0.19
SAscore4.25
Similarity0.55
CCCC[C@H](N)C(O)(O)CNC1CCC(CN(C)c2ccccc2)CC1
C21H37N3O2
MolWeight363.29
TPSA81.75
logP2.04
QED0.48
SAscore3.18
Similarity0.51
CCCC[C@H](N)C(O)(O)CNC1CCC(NCC(O)(O)c2ccco2)CC1
C19H35N3O5
MolWeight385.26
TPSA144.14
logP-0.09
QED0.27
SAscore3.8
Similarity0.49
CCCC[C@H](N)C(O)(O)CNC1CCC(CN(C)C(=O)CN2CCCC2)CC1
C21H42N4O3
MolWeight398.33
TPSA102.06
logP1.19
QED0.39
SAscore3.29
Similarity0.47
CCCC[C@H](N)C(O)(O)CNCCC(F)(F)F
C10H21F3N2O2
MolWeight258.16
TPSA78.51
logP0.68
QED0.38
SAscore3.53
Similarity0.47
CCCC[C@H](N)C(O)(O)CN1CCCC(NCC(O)(O)CC2CC2)CC1
C19H39N3O4
MolWeight373.29
TPSA122.21
logP0.72
QED0.28
SAscore3.95
Similarity0.46
CCCC[C@H](N)C(O)(O)C(O)(O)CNC1CCCC(C2CC2)C1
C17H34N2O4
MolWeight330.25
TPSA118.97
logP1.2
QED0.34
SAscore4.05
Similarity0.46
CCCC[C@H](N)C(O)(O)C(O)(O)CN1CCC(N)CC1
C13H29N3O4
MolWeight291.22
TPSA136.2
logP-0.91
QED0.31
SAscore3.62
Similarity0.41
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)202.3
???
Molecular Refractivity (MR)55.694
???
Volume213
???
Density0.95
???
pKa9.9
???
Check Acidbase
???
nHA4
???
nHD4
???
nRot7
???
nRing1
???
MaxRing3
???
nHet4
???
fChar0
???
nRig3
???
Flexibility2.333
???
Stereo Centers1
???
TPSA78.51
???
logS-1.564
???
logP-0.063
???
Medicinal Chemistry
QED0.436
???
SAscore3.4
???
SCscore3.194
???
Fsp31.0
???
NPscore0.16
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.171
???
MDCK Permeability-3.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB37.033%
???
VD1.688
???
BBB Penetration++
???
Fu96.488%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.998
???
T1/20.003
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.092
???
IGC50-0.176
???
LC50FM4.04
???
LC50DM9.832
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???