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CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.O=S(=O)(O)O
CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.O=S(=O)(O)O
Optimized 10
CN1C2CCCC1C(CN1C3CCCC1C(C)(C)C(Oc1ccccc1O)C3)C(OC(=O)C(CO)c1ccccc1)C2
C35H48N2O5
MolWeight576.78
TPSA82.47
logP5.35
QED0.41
SAscore5.72
Similarity0.44
CN1C(OC(=O)C(CO)c2ccccc2)CC2CCC1C2OC(O)(C1=CCCCC1)c1ccccc1
C30H37NO5
MolWeight491.63
TPSA79.23
logP4.48
QED0.32
SAscore5.3
Similarity0.4
CCC1CC(c2cccc(C(=O)c3ccccc3)c2)=CN1CC1C(OC(=O)C(CO)c2ccccc2)CC2CCC1N2C
C37H42N2O4
MolWeight578.75
TPSA70.08
logP5.91
QED0.24
SAscore5.1
Similarity0.4
CN1C2CCC1C(CN1CC3CPC(C(CO)(CO)c4c#cccc4)CC1C3)C(OC(=O)C(CO)c1ccccc1)C2
C34H45N2O5P
MolWeight592.72
TPSA93.47
logP2.82
QED0.29
SAscore6.93
Similarity0.39
CN1C2CCC(C2O[SH](=O)(OC(=O)C2CCS(=O)(=O)C2)c2ccccc2)C1C(=O)C(CO)c1ccccc1
C27H33NO8S2
MolWeight563.69
TPSA127.28
logP1.69
QED0.44
SAscore5.82
Similarity0.39
CN1C2CCC1C(OCC1CC1O)C(OC(=O)C1CCC(C(=O)OCC(O)c3ccccc3-c3ccccc3)CC1)C2
C34H43NO7
MolWeight577.72
TPSA105.53
logP4.28
QED0.4
SAscore5.12
Similarity0.36
CN1CCC1Cc1ccccc1CN1CCC(OC(=O)C(CO)c2ccccc2)C1COc1ccccc1
C32H38N2O4
MolWeight514.67
TPSA62.24
logP4.27
QED0.39
SAscore3.83
Similarity0.35
CCC(OC(=O)C(CC)c1ccccc1)c1ccccc1C1CC(OC(=O)C(CO)C2CCCCC2)c2ccccc2C1=O
C38H44O6
MolWeight596.76
TPSA89.9
logP8.02
QED0.23
SAscore4.34
Similarity0.34
CN1C2CCC1C(CN1CCCC1CCOC1=CC=C1c1ccccc1)C(OC(=O)c1ccccc1C(=O)O)C2
C33H38N2O5
MolWeight542.68
TPSA79.31
logP5.25
QED0.41
SAscore4.92
Similarity0.33
CC1C(C2CC2)CN1C(C)C1(N2CC(OC(=O)c3ccccc3CO)CC2=O)CN(C(=O)Cc2ccccc2)C1
C32H39N3O5
MolWeight545.68
TPSA90.39
logP2.88
QED0.49
SAscore4.35
Similarity0.31
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)676.83
???
Molecular Refractivity (MR)174.089
???
Volume378
???
Density1.791
???
pKa7.12
???
Check Acidacid
???
nHA10
???
nHD4
???
nRot8
???
nRing6
???
MaxRing7
???
nHet13
???
fChar0
???
nRig34
???
Flexibility0.235
???
Stereo Centers6
???
TPSA174.14
???
logS-2.533
???
logP3.209
???
Medicinal Chemistry
QED0.238
???
SAscore5.351
???
SCscore2.6
???
Fsp30.588
???
NPscore0.337
???
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 Permeability0.178
???
MDCK Permeability-1.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA--
???
F20%---
???
F30%---
???
Distribution
PPB76.256%
???
VD1.288
???
BBB Penetration---
???
Fu26.895%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+++
???
Excretion
CL3.064
???
T1/20.092
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.377
???
IGC501.694
???
LC50FM5.624
???
LC50DM4.89
???
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---
???