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C1CCC(C2CCC([C@@H]3CCC3C3CCC3)C2C2CCOC2)C1
C1CCC(C2CCC([C@@H]3CCC3C3CCC3)C2C2CCOC2)C1
Optimized 10
CC1C(C2CCCOCC2)CCC1C1CCCC1C1CCCCC1
C23H40O
MolWeight332.57
TPSA9.23
logP6.46
QED0.58
SAscore3.9
Similarity0.65
CC1CCC(C2CCC(C3CCCC3)C2C2CCOCC2C)CC1
C23H40O
MolWeight332.57
TPSA9.23
logP6.32
QED0.59
SAscore3.92
Similarity0.62
C1CCC(C2CC2C2CCC2C2CCN(C3CCOC3)CC2)C1
C21H35NO
MolWeight317.52
TPSA12.47
logP4.34
QED0.77
SAscore3.86
Similarity0.61
C1CC(C2CCC(C3CCC(C4CCC4)C3C3CCCC3)CC2)C1
C24H40
MolWeight328.58
TPSA0.0
logP7.23
QED0.51
SAscore3.23
Similarity0.6
OC1CCC(CC2CCC2C2CCC2)C(C2CCCCC2)CC1
C22H38O
MolWeight318.55
TPSA20.23
logP5.95
QED0.64
SAscore3.9
Similarity0.53
O=C1[C@H](C2CCC2C2CCCC2)CCC[C@]1(C1CC1)C1CCOC1
C22H34O2
MolWeight330.51
TPSA26.3
logP5.0
QED0.72
SAscore4.2
Similarity0.53
CC1CCC1C1CCC(C2CCCCC2)C1C1CCS(=O)(=O)C1
C20H34O2S
MolWeight338.56
TPSA34.14
logP4.69
QED0.75
SAscore4.17
Similarity0.52
c1ncc(C2CCCC(C3CCC[C@@H]3C3CCC3C3CCOCC3)C2)o1
C23H35NO2
MolWeight357.54
TPSA35.26
logP5.82
QED0.68
SAscore4.31
Similarity0.49
COC(=O)C1CCC1C1CC[C@H](C2CCC2)C1C1CCC(N)CC1
C21H35NO2
MolWeight333.52
TPSA52.32
logP4.15
QED0.79
SAscore3.99
Similarity0.48
C1=C(C2CCCC2)N(C2CCCOC2)CC1C1CCC1C1CCCC1
C23H37NO
MolWeight343.56
TPSA12.47
logP5.39
QED0.68
SAscore4.11
Similarity0.47
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)316.53
???
Molecular Refractivity (MR)94.143
???
Volume333
???
Density0.951
???
pKa6.336
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot4
???
nRing5
???
MaxRing5
???
nHet1
???
fChar0
???
nRig23
???
Flexibility0.174
???
Stereo Centers6
???
TPSA9.23
???
logS-5.278
???
logP5.682
???
Medicinal Chemistry
QED0.648
???
SAscore4.065
???
SCscore3.699
???
Fsp31.0
???
NPscore1.057
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.435
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.122%
???
VD6.096
???
BBB Penetration+
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+
???
CYP3A4 substrate-
???
Excretion
CL1.472
???
T1/20.44
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI+
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization+
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors2.567
???
IGC501.624
???
LC50FM6.68
???
LC50DM9.574
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor-
???