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CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O
CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O
Optimized 10
CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)ccc(O)c2c1=O
C25H26O5
MolWeight406.48
TPSA90.9
logP5.59
QED0.48
SAscore3.08
Similarity0.77
CC(=O)Nc1c(O)cc2oc(=O)c(CC=C(C)C)c(-c3ccc(O)cc3O)c2c1O
C22H21NO7
MolWeight411.41
TPSA140.23
logP3.75
QED0.25
SAscore3.06
Similarity0.54
CCc1c(O)c(-c2ccc(O)cc2O)c2c(CC=C(C)C)c1C(O)=CC(=O)C2
C23H24O5
MolWeight380.44
TPSA97.99
logP4.57
QED0.58
SAscore3.95
Similarity0.5
CC(C)=CCC1=C(O)c2ccc(O)cc2C(O)=C(C=C(C)C)C(CCO)=CC1=O
C24H28O5
MolWeight396.48
TPSA97.99
logP5.14
QED0.52
SAscore3.85
Similarity0.45
COc1c(C=C(C)C)c(O)c(-c2ccc(O)cc2O)c(O)c1CC=C(C)CO
C22H26O6
MolWeight386.44
TPSA110.38
logP4.09
QED0.48
SAscore3.21
Similarity0.45
CC(C)=CCc1c(O)cc(O)cc1OCC(C)=CCc1ccc(O)cc1OCO
C23H28O6
MolWeight400.47
TPSA99.38
logP4.21
QED0.37
SAscore3.06
Similarity0.43
CC(C)=CCc1cccc(O)c(CCCC(=O)O)coc1-c1ccc(O)cc1O
C23H26O6
MolWeight398.46
TPSA111.13
logP5.1
QED0.48
SAscore3.22
Similarity0.41
CC(C)=CCC1=C(C(=O)O)OC(=N)C(=C(O)c2cc(O)ccc2CC=C(C)C)C1=O
C23H25NO6
MolWeight411.45
TPSA127.91
logP4.44
QED0.31
SAscore3.59
Similarity0.41
CC(C)=CCc1c(O)cc(O)cc1OC1=C(CC=C(C)CO)C(=O)C(C#N)=C1O
C22H23NO6
MolWeight397.43
TPSA131.01
logP3.49
QED0.52
SAscore3.6
Similarity0.41
CC(C)=CCc1c(-c2ccc(O)cc2CO)nc2cc(C)cc(O)c2c1OCCO
C24H27NO5
MolWeight409.48
TPSA103.04
logP3.99
QED0.44
SAscore3.0
Similarity0.4
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)422.48
???
Molecular Refractivity (MR)120.849
???
Volume384
???
Density1.1
???
pKa5.588
???
Check Acidbase
???
nHA6
???
nHD4
???
nRot5
???
nRing3
???
MaxRing10
???
nHet6
???
fChar0
???
nRig20
???
Flexibility0.25
???
Stereo Centers0
???
TPSA111.13
???
logS-5.648
???
logP5.3
???
Medicinal Chemistry
QED0.415
???
SAscore3.164
???
SCscore3.032
???
Fsp30.24
???
NPscore1.794
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.281
???
MDCK Permeability2.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.517%
???
VD2.073
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.003
???
T1/20.994
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI--
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization-
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors2.289
???
IGC502.512
???
LC50FM6.713
???
LC50DM8.073
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???