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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
NCC1C=CC=CC1CC1CCCC1
C13H21N
MolWeight191.32
TPSA26.02
logP2.88
QED0.73
SAscore3.86
Similarity0.42
C1=CCC(N2CC3CCCC3C2)C=C1
C13H19N
MolWeight189.3
TPSA3.24
logP2.6
QED0.61
SAscore3.94
Similarity0.35
C=CC1CCCC1Cn1cccc1C(O)CC1C=CC=CC1
C20H27NO
MolWeight297.44
TPSA25.16
logP4.65
QED0.76
SAscore4.58
Similarity0.34
C=CCN1CCN(CC2C=CC=CCCCC2)CC1
C17H28N2
MolWeight260.43
TPSA6.48
logP3.09
QED0.72
SAscore3.62
Similarity0.32
OCC1C=CC=C(c2scnc2C2CC2)CCC1
C15H19NOS
MolWeight261.39
TPSA33.12
logP3.75
QED0.9
SAscore3.76
Similarity0.32
C=C1CCCN1C1C=CC=CCC2CCCC2O1
C16H23NO
MolWeight245.37
TPSA12.47
logP3.62
QED0.7
SAscore4.72
Similarity0.32
CC1CC=CC=C1CN1CCCCC1CC1CC1
C17H27N
MolWeight245.41
TPSA3.24
logP4.16
QED0.72
SAscore3.7
Similarity0.3
O=C1CC(C(O)(CC2CCCC2)c2ccccc2)CCN1
C18H25NO2
MolWeight287.4
TPSA49.33
logP2.98
QED0.89
SAscore3.38
Similarity0.27
O=C(O)CCc1ccccc1CC1CCCCNC1
C16H23NO2
MolWeight261.36
TPSA49.33
logP2.64
QED0.86
SAscore2.59
Similarity0.24
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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---
???