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CC1OCCc2cc3c(cc21)C(C)(C)C(C)C3(C)C
CC1OCCc2cc3c(cc21)C(C)(C)C(C)C3(C)C
Optimized 10
CC1OCCc2cc3c(cc21)C(C)(C)C(C1CCC1)C3(C)C
C21H30O
MolWeight298.47
TPSA9.23
logP5.3
QED0.68
SAscore3.96
Similarity0.68
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
CC[C@@H]1CCOc2cc3c(cc2C1)C(C)(C)[C@H](C)C3(C)C
C20H30O
MolWeight286.46
TPSA9.23
logP5.24
QED0.69
SAscore3.55
Similarity0.57
CC1OCCc2cc3c(cc21)C(C)(C)C(C)N3C(C)(C)C(=O)O
C19H27NO3
MolWeight317.43
TPSA49.77
logP3.67
QED0.9
SAscore4.09
Similarity0.53
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)CCC(C)(C)C(C)(C)S3(=O)=O
C18H26O3S
MolWeight322.47
TPSA43.37
logP3.85
QED0.73
SAscore3.95
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
CC1OCCc2cc3c(cc21)C(C)(C)NC(N1CCOCC1)C3
C19H28N2O2
MolWeight316.45
TPSA33.73
logP2.36
QED0.86
SAscore4.1
Similarity0.41
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---
???