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Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1
Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1
Optimized 10
O=C1NCCOC12CCN(CCCCc1cn(-c3ccc(F)cc3)c3ccccc13)CC2
C26H30FN3O2
MolWeight435.23
TPSA46.5
logP4.35
QED0.59
SAscore3.2
Similarity0.7
Fc1ccc(-n2cc(CCCCN3CCC4(CC3)c3ccccc3N4Cc3ccccc3)c3ccccc32)cc1
C36H36FN3
MolWeight529.29
TPSA11.41
logP8.25
QED0.19
SAscore3.08
Similarity0.65
Fc1ccc(-n2cc(CCCCN3CCCC3)c3ccccc32)cc1
C22H25FN2
MolWeight336.2
TPSA8.17
logP5.39
QED0.56
SAscore2.05
Similarity0.64
Fc1ccc(-n2cc(CCCCN3CCC45CC3N4CCO5)c3ccccc32)cc1
C25H28FN3O
MolWeight405.22
TPSA20.64
logP4.15
QED0.56
SAscore4.88
Similarity0.58
Fc1ccc(-n2cc(CCCCN3CCC(OC4C=CC=C4)CC3)c3ccccc32)cc1
C28H31FN2O
MolWeight430.24
TPSA17.4
logP6.43
QED0.4
SAscore2.82
Similarity0.58
O=c1[nH]c(=O)n(-c2ccc(F)cc2)cc1CCCN1CCC2(CC1)OCc1ccccc1O2
C25H26FN3O4
MolWeight451.19
TPSA76.56
logP3.22
QED0.65
SAscore3.19
Similarity0.55
FC=C1C=CC(NC=C(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc2)=C1
C30H33FN2O
MolWeight456.26
TPSA24.5
logP6.24
QED0.45
SAscore3.74
Similarity0.52
O=C1C2OC3(CCN(CCCCc4cn(-c5ccccc5)c5ccccc45)CC3)C2N1CC(F)CO
C29H34FN3O3
MolWeight491.26
TPSA57.94
logP3.95
QED0.37
SAscore4.49
Similarity0.51
Fc1ccc(N2C=C(CCCCN3CCC45CC3[C@H]4Cc3ccccc3CO5)c3ccccc3C2)cc1
C33H35FN2O
MolWeight494.27
TPSA15.71
logP6.54
QED0.34
SAscore5.15
Similarity0.51
O=c1ccc(CCCCN2CCN(c3ccccc3)CC2)cn1-c1ccc(F)cc1
C25H28FN3O
MolWeight405.22
TPSA28.48
logP4.36
QED0.55
SAscore2.15
Similarity0.5
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)454.59
???
Molecular Refractivity (MR)134.754
???
Volume423
???
Density1.075
???
pKa5.391
???
Check Acidbase
???
nHA3
???
nHD0
???
nRot6
???
nRing6
???
MaxRing9
???
nHet4
???
fChar0
???
nRig32
???
Flexibility0.188
???
Stereo Centers0
???
TPSA17.4
???
logS-6.386
???
logP6.614
???
Medicinal Chemistry
QED0.305
???
SAscore3.017
???
SCscore5.0
???
Fsp30.333
???
NPscore-0.704
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.597
???
MDCK Permeability1.6e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%++
???
F30%++
???
Distribution
PPB97.585%
???
VD25.791
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL1.606
???
T1/20.996
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.889
???
IGC502.421
???
LC50FM6.492
???
LC50DM7.186
???
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 Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???