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CCCc1ccc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1
CCCc1ccc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1
Optimized 10
CCCc1ccc(COc2ccc3c(c2)CCC(CN2CC2)=C3C)c(OC)c1
C25H31NO2
MolWeight377.24
TPSA21.47
logP6.06
QED0.59
SAscore2.38
Similarity0.81
CCCc1ccc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=CC3=NCC(C)C)c(OC)c1
C31H40N2O4
MolWeight504.3
TPSA71.36
logP6.19
QED0.43
SAscore3.04
Similarity0.73
CCCc1ccc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)C3=O)c(C)c1
C26H31NO4
MolWeight421.23
TPSA66.84
logP4.45
QED0.69
SAscore2.96
Similarity0.64
CCCc1ccc(COc2ccc3c(c2)CCC2=C3CNCC3C(C(=O)O)CN3C2)c(OC)c1
C28H34N2O4
MolWeight462.25
TPSA71.03
logP3.76
QED0.65
SAscore3.76
Similarity0.62
CCCc1ccc(COc2ccc3c(c2)CCC(C(=O)O)C3C)c(OC)c1
C23H28O4
MolWeight368.2
TPSA55.76
logP5.22
QED0.75
SAscore3.04
Similarity0.6
CCCc1ccc(COC2=CCCC(CN3CC(C(=O)O)C3)=C2)c(C)c1
C22H29NO3
MolWeight355.21
TPSA49.77
logP4.35
QED0.76
SAscore2.83
Similarity0.52
CCCc1ccc(COc2ccc3c(c2)CCC(CN2CC(=O)C2)=C3)c(C)c1
C25H29NO2
MolWeight375.22
TPSA29.54
logP4.66
QED0.7
SAscore2.66
Similarity0.52
CCCc1ccc(COc2ccc3c(c2)CCC(C(=O)O)=C3C)cn1
C21H23NO3
MolWeight337.17
TPSA59.42
logP4.65
QED0.85
SAscore2.48
Similarity0.5
C=C(CCc1cccc(OCc2ccc(CCC)cc2C)c1)CN1CC(C(=O)O)C1
C26H33NO3
MolWeight407.25
TPSA49.77
logP5.56
QED0.53
SAscore2.48
Similarity0.5
CCCc1ccc(COc2ccc3c(c2)CC(C(=O)CO)=C3CC)c(C)c1
C24H28O3
MolWeight364.2
TPSA46.53
logP4.99
QED0.73
SAscore2.67
Similarity0.5
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)435.56
???
Molecular Refractivity (MR)126.244
???
Volume419
???
Density1.04
???
pKa4.762
???
Check Acidacid
???
nHA4
???
nHD1
???
nRot9
???
nRing4
???
MaxRing10
???
nHet5
???
fChar0
???
nRig22
???
Flexibility0.409
???
Stereo Centers0
???
TPSA59.0
???
logS-4.836
???
logP4.963
???
Medicinal Chemistry
QED0.603
???
SAscore2.573
???
SCscore4.081
???
Fsp30.444
???
NPscore-0.095
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.096
???
MDCK Permeability9.4e-06
???
Pgp-inhibitor+++
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB86.188%
???
VD0.762
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL0.915
???
T1/20.311
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.899
???
IGC502.232
???
LC50FM6.585
???
LC50DM7.367
???
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 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???