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c1ccc(C2CC2)cc1
c1ccc(C2CC2)cc1
Optimized 10
c1ccc(C2CCC(OC3CC3)CC2)cc1
C15H20O
MolWeight216.32
TPSA9.23
logP3.89
QED0.74
SAscore2.0
Similarity0.55
C=C(C)NCC1CCC(c2ccccc2)C1
C15H21N
MolWeight215.34
TPSA12.03
logP3.69
QED0.81
SAscore2.91
Similarity0.53
CC(C)(C1CC1)N1CCC(c2ccccc2)CC1
C17H25N
MolWeight243.39
TPSA3.24
logP4.05
QED0.77
SAscore2.34
Similarity0.48
CC1(C)CC(c2ccccc2)CCN1C1CC1
C16H23N
MolWeight229.37
TPSA3.24
logP3.81
QED0.74
SAscore2.84
Similarity0.48
c1ccc(OC2CCC(c3ccccc3)CC2)cc1
C18H20O
MolWeight252.36
TPSA9.23
logP4.79
QED0.76
SAscore1.68
Similarity0.46
O=C1CCN2C(C3CC3)=CC(c3ccccc3)N12
C15H16N2O
MolWeight240.31
TPSA23.55
logP2.48
QED0.79
SAscore3.37
Similarity0.44
Cc1ccc(C2CC2)cc1Cc1ccccc1
C17H18
MolWeight222.33
TPSA0.0
logP4.46
QED0.72
SAscore1.65
Similarity0.44
O=C1CCN(C2CC2)C[C@H]1c1ccccc1
C14H17NO
MolWeight215.3
TPSA20.31
logP2.21
QED0.75
SAscore2.6
Similarity0.44
c1ccc(C2CC2C2CCN2C2CC2)cc1
C15H19N
MolWeight213.32
TPSA3.24
logP3.03
QED0.75
SAscore3.22
Similarity0.43
c1ccc(CCCn2cc(C3CC3)[nH]2)cc1
C14H18N2
MolWeight214.31
TPSA20.72
logP3.33
QED0.79
SAscore2.39
Similarity0.41
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)118.18
???
Molecular Refractivity (MR)38.417
???
Volume125
???
Density0.945
???
pKa6.853
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing2
???
MaxRing6
???
nHet0
???
fChar0
???
nRig9
???
Flexibility0.111
???
Stereo Centers0
???
TPSA0.0
???
logS-2.823
???
logP2.564
???
Medicinal Chemistry
QED0.531
???
SAscore1.262
???
SCscore1.757
???
Fsp30.333
???
NPscore-0.229
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.799
???
MDCK Permeability-2.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB73.831%
???
VD5.968
???
BBB Penetration+++
???
Fu46.701%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.958
???
T1/20.007
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.315
???
IGC500.417
???
LC50FM4.262
???
LC50DM8.413
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???