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O=C(C1C(C2CC2)CC2CCCC3C2C1C1C2CC2CCCC2C4C3C214)N1CC1
O=C(C1C(C2CC2)CC2CCCC3C2C1C1C2CC2CCCC2C4C3C214)N1CC1
Optimized 10
O=C(C1C2CCCC3CC4C5CC6CC6C5C4C31C(C1CC1)C1CC21)N1CC1
C26H35NO
MolWeight377.57
TPSA20.08
logP4.45
QED0.65
SAscore6.32
Similarity0.53
CC(=O)N1CC1C1C2CC3CCCCC3C1C1(CC3C4CCCC1C43)C1CC21
C26H37NO
MolWeight379.59
TPSA20.08
logP4.98
QED0.59
SAscore6.46
Similarity0.43
O=C(CO)N1CCN(C2CC3CC4CC5CCCCC5CC5C(C6CC6)C5C432)C1
C25H38N2O2
MolWeight398.59
TPSA43.78
logP3.35
QED0.79
SAscore5.43
Similarity0.42
O=C(C1CC1)C1C(C2CC2)CC2CCCCC2C1C(=O)C1CC2CCC3CC231
C26H36O2
MolWeight380.57
TPSA34.14
logP5.44
QED0.64
SAscore5.37
Similarity0.41
C=CCN1CCN(C(=O)C2C(C)CCC3C2C(C2CCCCCC2)[C@@H]2C[C@@H]2[C@@H]3O)C1
C26H42N2O2
MolWeight414.63
TPSA43.78
logP4.15
QED0.56
SAscore4.63
Similarity0.39
O=C(C1C(C2CC2)C23CCCCC4CC5C6CCCCC6C5C42C(=O)N13)N1CC1
C25H34N2O2
MolWeight394.56
TPSA40.39
logP3.45
QED0.53
SAscore5.65
Similarity0.39
COC1CCC2CC(C3CC3)CC3CCCC(C(=O)N4CC[C@@H](OC)C4C)C3C2C1
C26H43NO3
MolWeight417.63
TPSA38.77
logP4.91
QED0.65
SAscore4.7
Similarity0.39
O=C(C1C(C2CC2)C2=CC=CC3CCCC4C1C(C1CC1)C234)N1CCC2CC21
C26H33NO
MolWeight375.56
TPSA20.31
logP4.82
QED0.69
SAscore6.26
Similarity0.38
O=C1C2CCCCC2CC2(CN1C(=O)C1CCCC1C1CC1)C1CCC(O)C12
C24H35NO3
MolWeight385.55
TPSA57.61
logP3.77
QED0.74
SAscore5.17
Similarity0.37
CC1CN1C(=O)C1CCCC2CC3CCCCC3C1C21CN(C(=O)C2CC2)C1
C24H36N2O2
MolWeight384.56
TPSA40.39
logP3.7
QED0.68
SAscore5.47
Similarity0.35
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)391.6
???
Molecular Refractivity (MR)110.553
???
Volume389
???
Density1.007
???
pKa6.416
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot2
???
nRing9
???
MaxRing19
???
nHet2
???
fChar0
???
nRig34
???
Flexibility0.059
???
Stereo Centers13
???
TPSA20.08
???
logS-4.749
???
logP4.835
???
Medicinal Chemistry
QED0.617
???
SAscore5.59
???
SCscore4.261
???
Fsp30.963
???
NPscore0.934
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.224
???
MDCK Permeability-2.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%--
???
Distribution
PPB100.000%
???
VD1.54
???
BBB Penetration++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+
???
CYP3A4 substrate-
???
Excretion
CL1.177
???
T1/20.918
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.966
???
IGC501.46
???
LC50FM7.846
???
LC50DM7.367
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???