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C1CCC(C2CSC3CCC(C4CCCC5CCC(C6CCCCC6)CC54)CC3C2)CC1
C1CCC(C2CSC3CCC(C4CCCC5CCC(C6CCCCC6)CC54)CC3C2)CC1
Optimized 10
CC1CCC([C@@H]2CCCC3CCCC(C4CCCCC4C4CCCCC4)CC3[C@@H]2C)C1
C31H54
MolWeight426.77
TPSA0.0
logP9.67
QED0.42
SAscore4.2
Similarity0.61
O=C1C2CC(C3CCCCC3)CCC2C2CCC(C3CCCC(C4CCCCC4)C3)N12
C29H47NO
MolWeight425.7
TPSA20.31
logP7.36
QED0.46
SAscore4.25
Similarity0.59
O=C(C1CCC(C2CCCCC3CCC(C4CCCCC4)CC3C2)CC1)N1CCCCC1
C30H51NO
MolWeight441.74
TPSA20.31
logP8.0
QED0.43
SAscore3.43
Similarity0.59
CC1CSC2CC(C3CCCCC3)CCC2CC1CCC1CCC2CCCCC2C1
C29H50S
MolWeight430.79
TPSA0.0
logP9.13
QED0.43
SAscore4.49
Similarity0.57
CC1CC(C2CCCCC2)CC1CC1CCC(C2CCCCC3CCCOC3CC2)CC1
C31H54O
MolWeight442.77
TPSA9.23
logP9.19
QED0.42
SAscore4.5
Similarity0.54
C1CCC(CCCC2CCC(C3CCCC(C4CC4)CC4SCC5CCCCC5C43)PC2)CC1
C32H55PS
MolWeight502.83
TPSA0.0
logP9.95
QED0.33
SAscore5.1
Similarity0.54
C1CCC(C2CCC(CCCC3CCC(C4CCC[C@@H](C5CCCCN5)C4)C3)CC2)CC1
C31H55N
MolWeight441.79
TPSA12.03
logP8.91
QED0.42
SAscore3.91
Similarity0.54
CC1C(NCC2CCC(C)(CC3CC3)CC2)CC(C2CCCCC2)CCC1C1CCCCC1
C32H57N
MolWeight455.82
TPSA12.03
logP9.15
QED0.38
SAscore4.08
Similarity0.48
COC(=O)C(C)[C@H](CC1CCC2CCCCC2C1)C1CCCC(C2CCCCC2)CC1
C29H50O2
MolWeight430.72
TPSA26.3
logP8.19
QED0.31
SAscore4.15
Similarity0.48
O=C(O)[C@H]1C(C23CCCC(C4CCCCC4)CN2CCC3)CCC[C@@H]1C1CCCCC1
C28H47NO2
MolWeight429.69
TPSA40.54
logP6.9
QED0.53
SAscore4.13
Similarity0.46
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)456.82
???
Molecular Refractivity (MR)139.996
???
Volume473
???
Density0.966
???
pKa5.8
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot3
???
nRing6
???
MaxRing10
???
nHet1
???
fChar0
???
nRig34
???
Flexibility0.088
???
Stereo Centers8
???
TPSA0.0
???
logS-7.405
???
logP9.518
???
Medicinal Chemistry
QED0.407
???
SAscore4.432
???
SCscore3.613
???
Fsp31.0
???
NPscore0.669
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.106
???
MDCK Permeability2.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+
???
F30%---
???
Distribution
PPB91.366%
???
VD1.072
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL1.626
???
T1/20.99
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.761
???
IGC502.008
???
LC50FM7.246
???
LC50DM7.57
???
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---
???