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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
Optimized 10
C[C]1CC(C(C)C)C(=O)C2=CC[C@H]3[C@](C)(CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@]34C)[C@@H]3CCC1C[C@]23C
C32H51O3
MolWeight483.76
TPSA57.53
logP6.77
QED0.46
SAscore5.92
Similarity0.44
CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@H]3CC[C@@]3(C)[C@@H]4CC[C@]3(C)[C@H](O)CC(=O)O)C12
C29H46O3
MolWeight442.68
TPSA57.53
logP6.84
QED0.47
SAscore5.04
Similarity0.42
CC1(C)CCc2c3ccc4c2[C@@]2(C)CC[C@H]5[C@](C)(CO)[C@@H](O)CC[C@]5(C)[C@H]2CC=C4C=C31
C30H40O2
MolWeight432.65
TPSA40.46
logP6.29
QED0.55
SAscore5.96
Similarity0.41
CC1(C)CC[C](C(=O)O)CC[C@@]2(C)[C]3CC[C@@H]4C(C)(C)[C@@H](S)CC[C@]4(C)[C@H]3CC=C2C1
C28H44O2S
MolWeight444.73
TPSA37.3
logP7.7
QED0.32
SAscore5.65
Similarity0.38
CCCCN1CCC(C)(C(=O)O[C@@H]2CC[C@]3(C)C(=CC[C@@H]3[C@@]3(C)CC[C@H](C)C3(C)C)[C@@H]2O)C1
C29H49NO3
MolWeight459.72
TPSA49.77
logP5.98
QED0.39
SAscore4.75
Similarity0.36
CC1(C)CC[C@]2(C(=O)O)CCC3(C)C(=CCC[C@@]32C(=O)C2CCC(C)(c3nc[nH]n3)CC2)C1
C27H39N3O3
MolWeight453.63
TPSA95.94
logP5.61
QED0.58
SAscore5.98
Similarity0.32
CC1CC[C@@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@H](C(=O)NCC5=CNC=CC=C5O)[C@@H](O)C[C@@]43C)[C@@H]2C1
C29H42N2O3
MolWeight466.67
TPSA81.59
logP5.12
QED0.43
SAscore5.25
Similarity0.32
CC(C)C(=O)N1CC[C@](C)(/C=C2\[CH][C@H](O)C[C@]3(C)CC[C@@H]4[C@@H](CCC4(C)C)[C@@]3(C)CC2)C1
C29H48NO2
MolWeight442.71
TPSA40.54
logP6.42
QED0.54
SAscore5.07
Similarity0.32
CC1(C)CC[C@@]2(C(=O)O)CC[C@](O)(CN3CCC(O)(c4ccccc4Cl)CC3=O)C2C1
C24H32ClNO5
MolWeight449.98
TPSA98.07
logP3.57
QED0.65
SAscore4.37
Similarity0.31
CC1(C)CC[C@](C(=O)O)(c2ccc3c(c2)CC[C@@H]2[C@H]3CC[C@@]3(C)[C@@H]2CC[C@]3(C)CC(=O)O)OC1
C29H40O5
MolWeight468.63
TPSA83.83
logP6.14
QED0.55
SAscore4.6
Similarity0.31
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)472.71
???
Molecular Refractivity (MR)134.093
???
Volume466
???
Density1.014
???
pKa5.96
???
Check Acidacid
???
nHA3
???
nHD3
???
nRot2
???
nRing5
???
MaxRing22
???
nHet4
???
fChar0
???
nRig27
???
Flexibility0.074
???
Stereo Centers9
???
TPSA77.76
???
logS-5.37
???
logP6.206
???
Medicinal Chemistry
QED0.418
???
SAscore4.749
???
SCscore2.391
???
Fsp30.9
???
NPscore3.217
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.79
???
MDCK Permeability2.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+
???
F20%---
???
F30%---
???
Distribution
PPB71.522%
???
VD0.323
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.639
???
T1/20.998
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.866
???
IGC502.075
???
LC50FM6.494
???
LC50DM7.714
???
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---
???