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Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@H](O)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@H](O)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
Optimized 10
C#Cc1cc(COc2cc(OCc3cccc(C#N)c3)ccc2CN2CCOC2)c2ccccc2c1Cl
C31H25ClN2O3
MolWeight509.01
TPSA54.72
logP6.29
QED0.26
SAscore2.86
Similarity0.42
COc1c(COc2cccc(-c3ccc(C(=O)O)cc3C3CC3)c2C)cccc1CN1C[C@H](C)C[C@@H]1C(=O)O
C32H35NO6
MolWeight529.63
TPSA96.3
logP6.12
QED0.33
SAscore3.44
Similarity0.4
Cc1c(COc2ccc(C#N)cc2OCC[C@H](O)c2ccc(OCc3ccc(Cl)c(F)c3)cc2)cccc1C(=O)O
C32H27ClFNO6
MolWeight576.02
TPSA109.01
logP7.02
QED0.19
SAscore3.04
Similarity0.4
Cc1ccccc1COc1ccc2c(c1)C[C@H](O)C[C@@H]2OCc1cc(OCc2cccc3c2OCCO3)ccc1C#N
C35H33NO6
MolWeight563.65
TPSA90.17
logP6.36
QED0.25
SAscore3.65
Similarity0.4
Cc1c(COc2cc(CO)ccc2OCC(=O)O)cccc1N1CC(O)C[C@@H]1C(O)=Nc1ccccc1F
C28H29FN2O7
MolWeight524.55
TPSA132.05
logP3.9
QED0.23
SAscore3.61
Similarity0.37
CC1=C(COC(COCC2C[C@H](O)CO2)(C(=O)O)c2ccccc2)C=CC=C(c2ccc3c(c2)OCCO3)S1
C30H32O8S
MolWeight552.65
TPSA103.68
logP4.54
QED0.44
SAscore4.54
Similarity0.37
Cc1cc(-c2ccc3c(c2)OCCO3)cc(CN2CCC(NCc3cccc(CO)c3)(C(=O)N(C)C)CC2)c1C
C33H41N3O4
MolWeight543.71
TPSA74.27
logP4.45
QED0.44
SAscore2.95
Similarity0.36
Cc1c(COc2cc(-c3cccc(CO)c3O)ccc2CN2CCCCCC2)cccc1N1CCC[C@H](C(=O)O)C1
C34H42N2O5
MolWeight558.72
TPSA93.47
logP6.12
QED0.29
SAscore3.14
Similarity0.36
Cc1c(CN2CC(O)=C(c3ccc4c(c3)OCC4=O)C=CC(OCc3cccc(CO)c3)C2)ccc(C(=O)O)c1C
C33H33NO7
MolWeight555.63
TPSA116.53
logP5.0
QED0.36
SAscore3.74
Similarity0.36
CCOC1C(=O)c2cc(Cl)c(COCc3cccc(CC)c3C)c(C#N)c2CN1Cc1cccc(C(=O)O)c1
C31H31ClN2O5
MolWeight547.05
TPSA99.86
logP6.06
QED0.33
SAscore3.66
Similarity0.35
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)641.12
???
Molecular Refractivity (MR)171.336
???
Volume555
???
Density1.155
???
pKa4.618
???
Check Acidacid
???
nHA8
???
nHD2
???
nRot10
???
nRing6
???
MaxRing10
???
nHet10
???
fChar0
???
nRig36
???
Flexibility0.278
???
Stereo Centers2
???
TPSA121.48
???
logS-4.644
???
logP6.136
???
Medicinal Chemistry
QED0.211
???
SAscore3.664
???
SCscore4.364
???
Fsp30.278
???
NPscore-0.756
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.388
???
MDCK Permeability-1.4e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB98.570%
???
VD0.321
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor++
???
CYP2C9 substrate-
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+++
???
Excretion
CL2.028
???
T1/20.968
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.59
???
IGC502.19
???
LC50FM5.965
???
LC50DM5.446
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor++
???
HIV inhibitor---
???