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FC1CCCC(I)C1.FC1CCCC1.FC1CCCCC1.F[I+]C1CCC(F)CC1F
FC1CCCC(I)C1.FC1CCCC1.FC1CCCCC1.F[I+]C1CCC(F)CC1F
Optimized 10
CCNC1CCCCC1C1CCC(F)CC1COC1CCCCC1N=CC1CCC[C@@H](F)C1F
C28H47F3N2O
MolWeight484.69
TPSA33.62
logP6.78
QED0.39
SAscore5.28
Similarity0.37
OC(OC1CCCCC1F)[C@H](F)[C@H](F)N1CCC(F)CC1C1CCC(F)CC1
C20H32F5NO2
MolWeight413.47
TPSA32.7
logP4.57
QED0.39
SAscore5.08
Similarity0.36
FC1CCCC(CCC(NC(F)C2CCCC2)OC2CCCC2F)CC1
C21H36F3NO
MolWeight375.52
TPSA21.26
logP5.99
QED0.32
SAscore4.69
Similarity0.35
CCCC1CCCCCC1C1CCCCC1C1CCCCC1NS(=O)(=O)C1CCC(F)CC1
C28H50FNO2S
MolWeight483.78
TPSA46.17
logP7.55
QED0.38
SAscore4.29
Similarity0.35
C=CCNC(=O)C1CCCC1C=CCOC1CCC(F)CC1OC1CCCCC1C1CCCCC1
C30H48FNO3
MolWeight489.72
TPSA47.56
logP6.69
QED0.35
SAscore4.81
Similarity0.34
FCCC(OC1C(F)CCC1F)N(C1CCCCC1)C1CCCCC1
C20H34F3NO
MolWeight361.49
TPSA12.47
logP5.5
QED0.56
SAscore4.32
Similarity0.34
COC1(F)CCCC(C2CCCCC2OC2CC(F)CCC2F)CC1
C20H33F3O2
MolWeight362.48
TPSA18.46
logP5.68
QED0.6
SAscore4.95
Similarity0.33
FC1CCCCC1[C@@H]1CCCCC[C@H]1F
C13H22F2
MolWeight216.31
TPSA0.0
logP4.43
QED0.57
SAscore3.75
Similarity0.33
FC(F)(F)C(F)(F)C1CCCCC1NC1CCC(Br)CC1NC1CCCCC1
C20H32BrF5N2
MolWeight475.38
TPSA24.06
logP5.94
QED0.38
SAscore4.39
Similarity0.32
O=[SH](NC1CCCC1)(OC1CC(N=C(O)C2CCCc3nccn32)CCCC1F)C1CCCCC1
C26H43FN4O3S
MolWeight510.72
TPSA88.74
logP5.09
QED0.21
SAscore5.22
Similarity0.31
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)683.36
???
Molecular Refractivity (MR)121.056
???
Volume194
???
Density3.522
???
pKa7.121
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing4
???
MaxRing6
???
nHet8
???
fChar1
???
nRig23
???
Flexibility0.043
???
Stereo Centers5
???
TPSA0.0
???
logS-5.115
???
logP6.078
???
Medicinal Chemistry
QED0.179
???
SAscore5.084
???
SCscore2.735
???
Fsp31.0
???
NPscore0.094
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule3 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.487
???
MDCK Permeability-5.8e-06
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB78.109%
???
VD0.309
???
BBB Penetration-
???
Fu15.204%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+
???
CYP3A4 substrate-
???
Excretion
CL1.936
???
T1/20.598
???
Toxicity
hERG Blockers--
???
H-HT-
???
DILI+++
???
AMES Toxicity-
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.928
???
IGC502.01
???
LC50FM5.242
???
LC50DM5.064
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???