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C1CCC(C2CCC(C3CCC(C4CCC(C5CCCC5C5CCCC5C5CCC(C6CCCC6)C5)C4)C3)C2)C1
C1CCC(C2CCC(C3CCC(C4CCC(C5CCCC5C5CCCC5C5CCC(C6CCCC6)C5)C4)C3)C2)C1
Optimized 10
O=C(N=C(O)C1CCC(C2CCCCC2)CC1)C1CCCC1C1CCC(C2CCCC3CCCCC32)C1
C34H55NO2
MolWeight509.82
TPSA49.66
logP9.29
QED0.3
SAscore4.5
Similarity0.59
CC1CCCC1C1CCC(C2CCC(C(=O)C3CCC(C4CCCC(C5CC5)CC4)CC3)CC2)C1
C34H56O
MolWeight480.82
TPSA17.07
logP9.63
QED0.35
SAscore4.01
Similarity0.53
c1ccc2c(c1)CCC1CC3CCCC(C4CC(C5CCC[C@H]5C5CCC(C6CC6)CC5)C4)C3C21
C35H50
MolWeight470.79
TPSA0.0
logP9.43
QED0.41
SAscore4.29
Similarity0.48
CCC1CCCC1C1CCC(O)CC1C1CCCCC1C1CCCN([C@H]2CC3CCC[C@H]3C2)CC1
C33H57NO
MolWeight483.83
TPSA23.47
logP8.08
QED0.43
SAscore4.65
Similarity0.47
O=C(NC1CCC[C@@H]1C1CCCCC1)C1CCC(N2CCCC2C2CCCC(C3CCCCC3)C2)C1
C33H56N2O
MolWeight496.82
TPSA32.34
logP7.87
QED0.41
SAscore4.21
Similarity0.45
CC(C)(C)C1CCC(C2CCC(C3CCC(CC4CC5CCCCC5C4)C3C3CC3)CC2)C1
C33H56
MolWeight452.81
TPSA0.0
logP9.91
QED0.39
SAscore4.45
Similarity0.44
CC1(C)CCC1CCCC(=O)N1CCC[C@@H]1C1CCC(C2CCC(C3CCCC3)CC3CCC3C2)C1
C34H57NO
MolWeight495.84
TPSA20.31
logP9.02
QED0.34
SAscore4.43
Similarity0.44
CC(C1CCCC1)(C1CC1)N1CC2(CCC(C3CCC3C3CCC(C4CCCC4)C3)CC2)C1
C32H53N
MolWeight451.78
TPSA3.24
logP8.47
QED0.39
SAscore4.85
Similarity0.44
O=c1c(=O)n1C1CCC(C2CCC(C3CCCC3)C2)C1CC1CC([C@@H]2CCC[C@H](CCC3CCCC3)C2)C1
C35H55NO2
MolWeight521.83
TPSA39.07
logP8.45
QED0.31
SAscore4.56
Similarity0.44
C=C(C1CCC(C2CCC(C3CCC[C@H](C4CCC(N5CCCCC5=O)C4)C3)C2)C1)C1CCCC1(C)C
C35H57NO
MolWeight507.85
TPSA20.31
logP9.19
QED0.33
SAscore4.76
Similarity0.42
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)546.97
???
Molecular Refractivity (MR)168.902
???
Volume587
???
Density0.932
???
pKa6.627
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot7
???
nRing8
???
MaxRing5
???
nHet0
???
fChar0
???
nRig40
???
Flexibility0.175
???
Stereo Centers12
???
TPSA0.0
???
logS-8.17
???
logP11.865
???
Medicinal Chemistry
QED0.298
???
SAscore4.157
???
SCscore2.862
???
Fsp31.0
???
NPscore0.394
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.082
???
MDCK Permeability-4.4e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%---
???
Distribution
PPB78.459%
???
VD0.649
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.617
???
T1/20.988
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI---
???
AMES Toxicity--
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.122
???
IGC502.073
???
LC50FM6.318
???
LC50DM6.217
???
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---
???