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CCCC[C@@](C)(CO)Nc1nc(N)nc2cc(F)cnc12
CCCC[C@@](C)(CO)Nc1nc(N)nc2cc(F)cnc12
Optimized 10
CCCC[C@@](C)(CO)NC(=O)c1nc(N)nc2cc(F)cnc12
C15H20FN5O2
MolWeight321.16
TPSA114.02
logP1.09
QED0.74
SAscore3.33
Similarity0.73
CCCC[C@@](C)(CO)Nc1nc(N)nc(N)c1-c1ccnc2cc(F)cnc12
C19H24FN7O
MolWeight385.2
TPSA135.86
logP2.18
QED0.49
SAscore3.54
Similarity0.66
CCCC[C@@](C)(CO)Nc1nc(N)nc2cc(F)cc(F)c2c1=O
C16H20F2N4O2
MolWeight338.16
TPSA101.13
logP2.19
QED0.75
SAscore3.41
Similarity0.64
CCCC[C@@](C)(CO)Nc1nc(N)nc2ccncc12
C14H21N5O
MolWeight275.17
TPSA96.95
logP1.65
QED0.75
SAscore3.18
Similarity0.63
CCCC[C@@](C)(CO)Nc1nc(N)nc(C)c1Nc1ccc2ncc(F)cc2n1
C20H26FN7O
MolWeight399.22
TPSA121.87
logP3.35
QED0.45
SAscore3.46
Similarity0.6
CCCC[C@@](C)(CO)Nc1nc(N)nc2cc(F)c(-c3ccccc3)nc12
C20H24FN5O
MolWeight369.2
TPSA96.95
logP3.83
QED0.59
SAscore3.15
Similarity0.6
CCCC[C@@](C)(CO)Nc1nc(N)nc2cc(F)cn12
C13H20FN5O
MolWeight281.17
TPSA88.47
logP1.96
QED0.75
SAscore3.61
Similarity0.57
CCCC[C@@](C)(CO)Nc1nc(N)nc2c1nnn2-c1cc(F)cc(F)c1
C17H21F2N7O
MolWeight377.18
TPSA114.77
logP2.91
QED0.58
SAscore3.39
Similarity0.56
CCCC[C@@](C)(CO)Nc1nc(N)nc(F)c1C(N)=O
C12H20FN5O2
MolWeight285.16
TPSA127.15
logP0.57
QED0.54
SAscore3.46
Similarity0.56
CCCC[C@@](C)(CO)NC1=NC(N)=Nc2cc(F)cnc2N1CC
C16H25FN6O
MolWeight336.21
TPSA99.13
logP1.56
QED0.74
SAscore3.86
Similarity0.53
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)293.35
???
Molecular Refractivity (MR)80.342
???
Volume268
???
Density1.095
???
pKa8.271
???
Check Acidbase
???
nHA6
???
nHD3
???
nRot6
???
nRing2
???
MaxRing10
???
nHet7
???
fChar0
???
nRig11
???
Flexibility0.545
???
Stereo Centers1
???
TPSA96.95
???
logS-3.303
???
logP2.099
???
Medicinal Chemistry
QED0.754
???
SAscore3.318
???
SCscore3.911
???
Fsp30.5
???
NPscore-0.657
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.925
???
MDCK Permeability7.0e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB74.865%
???
VD2.84
???
BBB Penetration-
???
Fu45.310%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate-
???
CYP2C9 inhibitor--
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL0.747
???
T1/20.789
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD++
???
Skin Sensitization+
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.727
???
IGC501.342
???
LC50FM4.712
???
LC50DM9.802
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule4 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???