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C1=CCC(C[OH:1])C=C1.C1CCC(C[OH:1])C1
C1=CCC(C[OH:1])C=C1.C1CCC(C[OH:1])C1
Optimized 10
C1=CCC(Cc2ccc(C3CCCC3)s2)C=C1
C16H20S
MolWeight244.4
TPSA0.0
logP5.08
QED0.69
SAscore3.45
Similarity0.45
C1=CCC(CCc2ccccc2CC2CC2)C=C1
C18H22
MolWeight238.37
TPSA0.0
logP4.7
QED0.7
SAscore3.04
Similarity0.35
C1=CCC(N2CC3CCCC3C2)C=C1
C13H19N
MolWeight189.3
TPSA3.24
logP2.6
QED0.61
SAscore3.94
Similarity0.35
C[C@H]1CC=CC=CCC[C@@H]2CCCC[C@H]2C1
C16H26
MolWeight218.38
TPSA0.0
logP5.12
QED0.53
SAscore3.98
Similarity0.34
OCCC=C(NCC1CCCCC1)C1N=CC=CN1
C15H25N3O
MolWeight263.38
TPSA56.65
logP1.94
QED0.69
SAscore4.04
Similarity0.32
OCC1CCCN(C2Cc3ccccc3C2)CCC1
C17H25NO
MolWeight259.39
TPSA23.47
logP2.64
QED0.88
SAscore2.13
Similarity0.32
C=C1CCCN1C1C=CC=CCC2CCCC2O1
C16H23NO
MolWeight245.37
TPSA12.47
logP3.62
QED0.7
SAscore4.72
Similarity0.32
OC(CC1CCCCC1)=Nc1ccccc1
C14H19NO
MolWeight217.31
TPSA32.59
logP4.25
QED0.6
SAscore2.28
Similarity0.3
OCC1C=CCC1CC1CCCCN1Cc1ccsc1
C17H25NOS
MolWeight291.46
TPSA23.47
logP3.68
QED0.84
SAscore3.88
Similarity0.29
O=C1CC(C(O)(CC2CCCC2)c2ccccc2)CCN1
C18H25NO2
MolWeight287.4
TPSA49.33
logP2.98
QED0.89
SAscore3.38
Similarity0.27
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)210.32
???
Molecular Refractivity (MR)62.517
???
Volume134
???
Density1.57
???
pKa9.79
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot2
???
nRing2
???
MaxRing6
???
nHet2
???
fChar0
???
nRig11
???
Flexibility0.182
???
Stereo Centers1
???
TPSA40.46
???
logS-3.237
???
logP2.28
???
Medicinal Chemistry
QED0.734
???
SAscore3.152
???
SCscore2.378
???
Fsp30.692
???
NPscore1.436
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.387
???
MDCK Permeability-1.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB68.923%
???
VD3.664
???
BBB Penetration+
???
Fu59.017%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL2.265
???
T1/20.047
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion-
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors0.454
???
IGC500.425
???
LC50FM4.197
???
LC50DM9.499
???
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---
???