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COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12
COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12
Optimized 10
COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@H]2C[C@@H]1O
C22H32O4
MolWeight360.23
TPSA69.92
logP3.0
QED0.76
SAscore4.22
Similarity0.77
COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@H]2[C@H]1c1ccco1
C25H32O4
MolWeight396.23
TPSA62.83
logP4.45
QED0.78
SAscore4.35
Similarity0.76
COC[C@H]1C[C@@]2(C)[C@@H](CC[C@H]2O)[C@@H]2CCc3cc(O)ccc3[C@H]2[C@H]1c1cccc(O)c1
C27H34O4
MolWeight422.25
TPSA69.92
logP4.54
QED0.65
SAscore4.25
Similarity0.72
COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3-c3ccc(Cl)cc3[C@@H]12
C26H31ClO3
MolWeight426.2
TPSA49.69
logP5.59
QED0.64
SAscore4.05
Similarity0.7
COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@H]2[C@H]1N1CCC[C@@H](C)C1=O
C27H39NO4
MolWeight441.29
TPSA70.0
logP3.86
QED0.74
SAscore4.57
Similarity0.68
COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@H]2C=CC1=O
C23H30O4
MolWeight370.21
TPSA66.76
logP2.79
QED0.83
SAscore4.75
Similarity0.68
COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@H]2[C@H]1OC[C@@H]1CCN(C)C1
C27H41NO4
MolWeight443.3
TPSA62.16
logP3.56
QED0.72
SAscore4.56
Similarity0.68
COC[C@@H]1C=CC=C[C@@H]2c3ccc(O)cc3CC[C@H]2[C@@H]2CC[C@H](O)[C@@]2(C)C1
C24H32O3
MolWeight368.24
TPSA49.69
logP3.35
QED0.8
SAscore4.77
Similarity0.67
COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@H]2N1CC(=O)O
C22H31NO5
MolWeight389.22
TPSA90.23
logP1.95
QED0.73
SAscore4.33
Similarity0.66
COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@H]2C(=O)N1CCO
C23H33NO5
MolWeight403.24
TPSA90.23
logP1.71
QED0.72
SAscore4.31
Similarity0.64
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)316.44
???
Molecular Refractivity (MR)89.48
???
Volume304
???
Density1.041
???
pKa8.518
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot2
???
nRing4
???
MaxRing17
???
nHet3
???
fChar0
???
nRig20
???
Flexibility0.1
???
Stereo Centers6
???
TPSA49.69
???
logS-3.354
???
logP3.482
???
Medicinal Chemistry
QED0.878
???
SAscore4.048
???
SCscore3.918
???
Fsp30.7
???
NPscore2.137
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.378
???
MDCK Permeability1.8e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB73.726%
???
VD3.673
???
BBB Penetration++
???
Fu42.875%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL2.67
???
T1/20.724
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.824
???
IGC501.536
???
LC50FM5.308
???
LC50DM9.564
???
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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???