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C1CC1C1CC1.C1CCC[Cl+]CC1.CCC
C1CC1C1CC1.C1CCC[Cl+]CC1.CCC
Optimized 10
C1CCC(C[C@@H]2CCC[C@@H](C3CC3)CC2)CC1
C17H30
MolWeight234.43
TPSA0.0
logP5.56
QED0.56
SAscore2.83
Similarity0.43
CCC1CCC(C2C=CCCCCCC2)CC1
C17H30
MolWeight234.43
TPSA0.0
logP5.73
QED0.54
SAscore3.27
Similarity0.43
CCCC1CCCCC1N[C@H]1CCC[C@H](C2CC2)CC1
C19H35N
MolWeight277.5
TPSA12.03
logP5.29
QED0.67
SAscore3.4
Similarity0.38
CCC1CCC([C@H]2CC[C@H](C3CC3)CC2)CCN1CC
C19H35N
MolWeight277.5
TPSA3.24
logP5.1
QED0.69
SAscore3.1
Similarity0.37
O=C1C(C2CCCCC2)CCCC1C1CC1
C15H24O
MolWeight220.36
TPSA17.07
logP3.96
QED0.69
SAscore3.07
Similarity0.37
FCCC1CCN(C2CCC(C3CCCCC3)CC2)C1
C18H32FN
MolWeight281.46
TPSA3.24
logP4.81
QED0.71
SAscore2.91
Similarity0.36
C1CCC(COC2CCCCCC2C2CC2)CC1
C17H30O
MolWeight250.43
TPSA9.23
logP4.94
QED0.64
SAscore3.0
Similarity0.35
CC1CCC([C@@H]2CCCN(CC3CC3)C(C)C2)CC1
C18H33N
MolWeight263.47
TPSA3.24
logP4.71
QED0.71
SAscore3.07
Similarity0.35
CC1CCN(CC2CCCCC(C3CC3)C2)C1C
C17H31N
MolWeight249.44
TPSA3.24
logP4.32
QED0.67
SAscore3.54
Similarity0.34
CC(C)(C1CCCC12CC2)N1CCCC(C2CC2)CC1
C19H33N
MolWeight275.48
TPSA3.24
logP4.86
QED0.71
SAscore4.16
Similarity0.34
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)245.86
???
Molecular Refractivity (MR)69.615
???
Volume135
???
Density1.821
???
pKa8.639
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing3
???
MaxRing7
???
nHet1
???
fChar1
???
nRig13
???
Flexibility0.077
???
Stereo Centers0
???
TPSA0.0
???
logS-5.015
???
logP4.868
???
Medicinal Chemistry
QED0.579
???
SAscore3.492
???
SCscore2.594
???
Fsp31.0
???
NPscore0.206
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.966
???
MDCK Permeability-6.0e-07
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB83.527%
???
VD8.477
???
BBB Penetration+
???
Fu38.262%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.715
???
T1/20.018
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.95
???
IGC501.782
???
LC50FM5.396
???
LC50DM9.871
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???