BackBack |Pangu Molecule Optimizer
CC1OCCc2cc3c(cc21)C(C)(C)C(C)C3(C)C
CC1OCCc2cc3c(cc21)C(C)(C)C(C)C3(C)C
Optimized 10
CCC1OCCc2cc3c(cc21)C(C)(C)C(C)C3(C)C
C19H28O
MolWeight272.43
TPSA9.23
logP4.92
QED0.7
SAscore3.78
Similarity0.78
CCC1c2cc3c(cc2C(C)(C)C(C)C1(C)C)C(C)OCC3
C21H32O
MolWeight300.49
TPSA9.23
logP5.77
QED0.64
SAscore4.29
Similarity0.67
CC1OCCc2cc3c(cc21)C(C)(C)OC(C)C3(C)C(C)(C)C
C21H32O2
MolWeight316.49
TPSA18.46
logP5.28
QED0.65
SAscore4.45
Similarity0.6
CC1OCCc2cc3c(cc21)C(C)(C)C(C)C(=O)N3C(C)C
C19H27NO2
MolWeight301.43
TPSA29.54
logP3.99
QED0.79
SAscore3.94
Similarity0.55
CC1OCCc2cc3c(cc21)C(C)(C)C=C3C(=O)N1CC1(C)C
C20H25NO2
MolWeight311.43
TPSA29.31
logP3.62
QED0.74
SAscore4.2
Similarity0.51
CC1=NC2=Cc3cc4c(cc3C(C)(C)C(C)(C)C2=C1)C(C)OCC4
C22H27NO
MolWeight321.46
TPSA21.59
logP5.38
QED0.63
SAscore4.19
Similarity0.5
CC1OCCc2cc3c(cc21)C(C)C(C)(C)C(C)S3(=O)=O
C17H24O3S
MolWeight308.44
TPSA43.37
logP3.63
QED0.73
SAscore4.48
Similarity0.49
COC1OCCc2cc3c(cc2C1CO)CC(C)(C)C3(C)C
C19H28O3
MolWeight304.43
TPSA38.69
logP3.17
QED0.91
SAscore3.97
Similarity0.44
CC1OCCc2cc3c(cc21)C1(C)C[C@H](CCCC1C)C(=O)N3C
C21H29NO2
MolWeight327.47
TPSA29.54
logP4.38
QED0.71
SAscore4.95
Similarity0.42
CCC1OCCc2cc3c(cc21)C(C)(C)[C@@H](C)[C@@H](C)OCCC3
C21H32O2
MolWeight316.49
TPSA18.46
logP4.97
QED0.73
SAscore4.43
Similarity0.42
Total 284796 visits to this website since August 23rd, 2021
©2021 Huaweicloud.com 版权所有免责声明数据来源声明
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)258.4
???
Molecular Refractivity (MR)79.729
???
Volume267
???
Density0.968
???
pKa8.22
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing3
???
MaxRing13
???
nHet1
???
fChar0
???
nRig15
???
Flexibility0.0
???
Stereo Centers2
???
TPSA9.23
???
logS-4.59
???
logP4.525
???
Medicinal Chemistry
QED0.664
???
SAscore3.833
???
SCscore3.533
???
Fsp30.667
???
NPscore1.089
???
Lipinski RuleAccepted
???
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 Permeability1.841
???
MDCK Permeability-1.3e-06
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD7.206
???
BBB Penetration++
???
Fu5.045%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL3.251
???
T1/20.205
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.083
???
IGC501.87
???
LC50FM5.693
???
LC50DM9.967
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???