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CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)c1cccc(CO[N+](=O)[O-])c1
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)c1cccc(CO[N+](=O)[O-])c1
Optimized 10
CC1CC(O)C2C(CCC3=CC(=O)CCC32C)C1C(=O)COC(=O)c1cccc(CO[N+](=O)[O-])c1
C26H31NO8
MolWeight485.2
TPSA133.04
logP3.39
QED0.35
SAscore4.38
Similarity0.69
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COc1ccccn1
C26H33NO5
MolWeight439.24
TPSA96.72
logP3.0
QED0.75
SAscore4.36
Similarity0.62
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO[N+](=O)[O-])CCC12
C21H29NO6
MolWeight391.2
TPSA106.74
logP2.03
QED0.58
SAscore4.53
Similarity0.52
CC12CCC(=O)C=C1CCCC2C(O)CC(=O)c1cccc(CO[N+](=O)[O-])c1
C21H25NO6
MolWeight387.17
TPSA106.74
logP2.97
QED0.44
SAscore3.83
Similarity0.5
CC12CCC(=O)C=C1CCC2C(=O)OCC(O)(O)c1cccc(CO[N+](=O)[O-])c1
C20H23NO8
MolWeight405.14
TPSA136.2
logP1.39
QED0.3
SAscore3.97
Similarity0.49
CC1(C(=O)COc2cccc(C3CC3)c2)CC(O)C2C1CCC1=CC(=O)CCC12C
C26H32O4
MolWeight408.23
TPSA63.6
logP4.32
QED0.77
SAscore4.14
Similarity0.49
CC12CCC(=O)C=C1CCC1C2C(O)CC1(O)C(=O)COC(=O)c1ccco1
C21H24O7
MolWeight388.15
TPSA114.04
logP1.64
QED0.76
SAscore4.25
Similarity0.49
Cc1cccc(C(=O)OCC(=O)C2(O)CCCC3=CC(=O)CCC32C)c1
C21H24O5
MolWeight356.16
TPSA80.67
logP2.66
QED0.84
SAscore3.43
Similarity0.48
CC12CCC(=O)C=C1CCC1C2C(O)CN1C(=O)COC(=O)c1cccc(C2OCCO2)c1
C25H29NO7
MolWeight455.19
TPSA102.37
logP2.17
QED0.69
SAscore4.12
Similarity0.47
CC12CCC(=O)C=C1CCC1C(C(=O)c3cccc(F)c3)CC(O)C12
C21H23FO3
MolWeight342.16
TPSA54.37
logP2.84
QED0.83
SAscore3.93
Similarity0.45
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)541.6
???
Molecular Refractivity (MR)136.565
???
Volume479
???
Density1.131
???
pKa6.079
???
Check Acidbase
???
nHA9
???
nHD2
???
nRot7
???
nRing5
???
MaxRing17
???
nHet10
???
fChar0
???
nRig30
???
Flexibility0.233
???
Stereo Centers7
???
TPSA153.27
???
logS-5.372
???
logP3.355
???
Medicinal Chemistry
QED0.3
???
SAscore4.478
???
SCscore4.126
???
Fsp30.621
???
NPscore1.132
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.303
???
MDCK Permeability-1.7e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB96.232%
???
VD0.295
???
BBB Penetration+
???
Fu15.803%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor--
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL1.621
???
T1/20.816
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI+
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.974
???
IGC501.683
???
LC50FM6.178
???
LC50DM6.152
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule5 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???