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CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1
CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1
Optimized 10
CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)NC)CCCN3C)cc1
C26H34N2O3
MolWeight422.26
TPSA50.8
logP5.16
QED0.58
SAscore2.53
Similarity0.52
CCCCOCCOc1ccc(-c2ccc3c(c2)N(CC(C)C)CCCN3C)cc1
C26H38N2O2
MolWeight410.29
TPSA24.94
logP6.68
QED0.46
SAscore2.37
Similarity0.49
CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)NCc2cncn2C)C3)cc1
C27H31N3O3
MolWeight445.24
TPSA65.38
logP4.58
QED0.44
SAscore2.68
Similarity0.49
CCCCOCCOc1ccc(-c2ccc3c(c2)N(CC(C)C)CCC[S@]3=O)cc1
C25H35NO3S
MolWeight429.23
TPSA38.77
logP5.63
QED0.47
SAscore3.15
Similarity0.47
CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)N2CCCN=C2CCC)CC3)cc1
C30H38N2O3
MolWeight474.29
TPSA51.13
logP6.57
QED0.36
SAscore2.92
Similarity0.46
CCCCOCCOc1ccc(-c2ccc3c(c2)CCCN3C(=O)c2cnc[nH]2)cc1
C25H29N3O3
MolWeight419.22
TPSA67.45
logP5.03
QED0.5
SAscore2.45
Similarity0.44
CCCCOCCOc1ccc(-c2ccc3c(c2)N(Cc2cnc[nH]2)CCC3)cc1
C25H31N3O2
MolWeight405.24
TPSA50.38
logP5.52
QED0.47
SAscore2.42
Similarity0.44
CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)NCC(C)C)CCC3)nc1
C27H36N2O3
MolWeight436.27
TPSA60.45
logP5.49
QED0.48
SAscore2.61
Similarity0.43
CCCCOCCOc1ccc(-c2ccc3[nH]c(C(=O)N4CCCN4CCCC)cc3c2)cc1
C28H37N3O3
MolWeight463.28
TPSA57.8
logP6.07
QED0.34
SAscore2.72
Similarity0.42
CCCCOCCOc1ccc(-c2ccc3c(c2)ncn3C(=O)NCCC(C)C)cc1
C25H33N3O3
MolWeight423.25
TPSA65.38
logP5.63
QED0.41
SAscore2.44
Similarity0.42
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)696.96
???
Molecular Refractivity (MR)205.064
???
Volume663
???
Density1.051
???
pKa4.631
???
Check Acidbase
???
nHA7
???
nHD1
???
nRot17
???
nRing5
???
MaxRing12
???
nHet9
???
fChar0
???
nRig32
???
Flexibility0.531
???
Stereo Centers1
???
TPSA85.69
???
logS-4.531
???
logP8.742
???
Medicinal Chemistry
QED0.111
???
SAscore3.698
???
SCscore5.0
???
Fsp30.415
???
NPscore-0.982
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.64
???
MDCK Permeability-1.1e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.309
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate-
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate-
???
Excretion
CL2.102
???
T1/20.992
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.13
???
IGC502.323
???
LC50FM5.098
???
LC50DM4.84
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule6 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???