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Cc1ccc(C2CCCCC2)cc1C
Cc1ccc(C2CCCCC2)cc1C
Optimized 10
Cc1ccc(C2CCCCC2)cc1C(=O)N(C)C
C16H23NO
MolWeight245.37
TPSA20.31
logP3.75
QED0.78
SAscore1.95
Similarity0.64
Cc1ccccc1-c1ccc(C2CCCCC2)cc1C
C20H24
MolWeight264.41
TPSA0.0
logP6.02
QED0.62
SAscore1.8
Similarity0.61
Cc1nn(C)c2cc(C3CCCCC3)ccc12
C15H20N2
MolWeight228.34
TPSA17.82
logP3.93
QED0.72
SAscore2.15
Similarity0.59
Cc1ccc([C@H](C2CCCCC2)N(C)C)cc1C
C17H27N
MolWeight245.41
TPSA3.24
logP4.49
QED0.76
SAscore2.57
Similarity0.55
Cc1ccc(C2CCCCC2)cc1NC1CCCN1
C17H26N2
MolWeight258.41
TPSA24.06
logP4.16
QED0.85
SAscore2.94
Similarity0.55
Cc1ccc(C2CCCCC2)cc1[C@H]1CCCC[C@@H]1O
C19H28O
MolWeight272.43
TPSA20.23
logP5.06
QED0.8
SAscore2.9
Similarity0.53
Cc1cc(C)c2ncc(C3CCCCC3)cc2c1
C17H21N
MolWeight239.36
TPSA12.89
logP4.9
QED0.69
SAscore2.19
Similarity0.51
Cc1ccc(C2CCCCC2)cc1OC(=O)c1ccco1
C18H20O3
MolWeight284.36
TPSA39.44
logP4.86
QED0.6
SAscore2.09
Similarity0.51
Cc1ccc(CC2CCN(C3CCCCC3)C2)cc1C
C19H29N
MolWeight271.45
TPSA3.24
logP4.5
QED0.78
SAscore2.48
Similarity0.48
CNC(=O)c1c(C)ccc(C2CCCC2)c1C
C15H21NO
MolWeight231.34
TPSA29.1
logP3.32
QED0.83
SAscore2.21
Similarity0.45
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)188.31
???
Molecular Refractivity (MR)61.742
???
Volume204
???
Density0.923
???
pKa6.841
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing2
???
MaxRing6
???
nHet0
???
fChar0
???
nRig12
???
Flexibility0.083
???
Stereo Centers0
???
TPSA0.0
???
logS-5.725
???
logP4.351
???
Medicinal Chemistry
QED0.614
???
SAscore1.679
???
SCscore2.695
???
Fsp30.571
???
NPscore-0.454
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.848
???
MDCK Permeability-9.0e-06
???
Pgp-inhibitor---
???
Pgp-substrate+
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD5.618
???
BBB Penetration+
???
Fu32.046%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.896
???
T1/20.097
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.29
???
IGC502.089
???
LC50FM5.374
???
LC50DM9.811
???
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)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???