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CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C
CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C
Optimized 10
CC(=O)c1cc2c(cc1C)C(C)(C)CC(C)C2(C)C(C)=O
C19H26O2
MolWeight286.41
TPSA34.14
logP4.36
QED0.76
SAscore3.66
Similarity0.75
CC(=O)c1cc2c(cc1C)C(C)(C)CC(C)C(C)(C)CC2C
C21H32O
MolWeight300.49
TPSA17.07
logP6.04
QED0.58
SAscore3.59
Similarity0.66
CC(=O)c1cc2c(cc1C)C(C)(C)CC(C)(C)S2=O
C16H22O2S
MolWeight278.42
TPSA34.14
logP3.77
QED0.73
SAscore3.85
Similarity0.56
CC(=O)c1cc2c(cc1C)C(C)(C)CC2(C)[C@H](C)[C@H]1CCC[C@@H]1C
C23H34O
MolWeight326.52
TPSA17.07
logP6.21
QED0.6
SAscore4.15
Similarity0.55
CC(=O)N1c2cc(C)c(C)cc2C(C)(C)CC(C)CC1(C)C
C20H31NO
MolWeight301.47
TPSA20.31
logP5.14
QED0.65
SAscore3.23
Similarity0.49
Cc1cc2c(nc1C)N(C)C(=O)C(C)(C)C(C)CC2(C)C
C18H28N2O
MolWeight288.44
TPSA33.2
logP4.0
QED0.72
SAscore3.58
Similarity0.49
CC(=O)c1cc2c(cc1C)C(C)(C)C(C)C2=NC(C)C(C)C
C20H29NO
MolWeight299.46
TPSA29.43
logP4.96
QED0.72
SAscore3.99
Similarity0.47
CCOC(=O)c1cc2c(cc1C)C(C)(C)CC(C)[C@H](C)[C@H]2C
C20H30O2
MolWeight302.46
TPSA26.3
logP5.23
QED0.55
SAscore3.56
Similarity0.45
CC(=O)Oc1cc2c(cc1C)C(=O)C(C)C(C)(C)CC2(C)C
C19H26O3
MolWeight302.41
TPSA43.37
logP4.45
QED0.44
SAscore3.37
Similarity0.43
CC(=O)Oc1c(C(C)C)c(C)cc2c1C(C)CC2(C)C
C18H26O2
MolWeight274.4
TPSA26.3
logP4.83
QED0.57
SAscore3.42
Similarity0.42
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)258.4
???
Molecular Refractivity (MR)81.016
???
Volume270
???
Density0.957
???
pKa7.912
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot1
???
nRing2
???
MaxRing10
???
nHet1
???
fChar0
???
nRig12
???
Flexibility0.083
???
Stereo Centers1
???
TPSA17.07
???
logS-4.718
???
logP4.793
???
Medicinal Chemistry
QED0.662
???
SAscore3.163
???
SCscore3.049
???
Fsp30.611
???
NPscore0.646
???
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 Permeability1.928
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%++
???
F30%++
???
Distribution
PPB92.924%
???
VD12.291
???
BBB Penetration++
???
Fu25.504%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL2.516
???
T1/20.241
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.399
???
IGC501.867
???
LC50FM6.018
???
LC50DM10.019
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???