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O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F
Optimized 10
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C1CC1
C12H16N2O6
MolWeight284.1
TPSA124.78
logP-1.16
QED0.51
SAscore3.66
Similarity0.7
O=c1sc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F
C9H10FNO6S
MolWeight279.02
TPSA108.99
logP-1.19
QED0.58
SAscore4.13
Similarity0.68
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2c2ccccc2)cc1F
C16H17FN2O6
MolWeight352.11
TPSA124.78
logP-0.38
QED0.57
SAscore3.73
Similarity0.65
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C=Cc1cccc(F)c1F
C17H16F2N2O6
MolWeight382.1
TPSA124.78
logP0.26
QED0.57
SAscore3.73
Similarity0.58
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2c2ccc(F)cc2F)cc1F
C15H13F3N2O5
MolWeight358.08
TPSA104.55
logP0.33
QED0.72
SAscore3.8
Similarity0.57
C=CC=Cc1cc(F)cc(F)c1Sc1cn(C2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]c1=O
C19H18F2N2O6S
MolWeight440.09
TPSA124.78
logP1.26
QED0.49
SAscore4.32
Similarity0.53
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1-c1c(-c2ccccc2)ccc(F)c1F
C21H18F2N2O6
MolWeight432.11
TPSA124.78
logP1.3
QED0.48
SAscore3.62
Similarity0.51
O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(F)(F)F)[C@H]2O)c(=O)[nH]1
C11H13F3N2O7
MolWeight342.07
TPSA134.01
logP-1.21
QED0.5
SAscore4.06
Similarity0.49
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1-c1ccc(F)cc1O[N+]1([O-])C=CC=C1
C19H18FN3O8
MolWeight435.11
TPSA157.07
logP-0.62
QED0.37
SAscore4.52
Similarity0.49
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1COC12NC=C(F)C=C1[C@H]1OCC[C@H]12
C19H22FN3O8
MolWeight439.14
TPSA155.27
logP-0.53
QED0.35
SAscore5.14
Similarity0.48
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)262.19
???
Molecular Refractivity (MR)54.29
???
Volume202
???
Density1.298
???
pKa7.38
???
Check Acidbase
???
nHA7
???
nHD4
???
nRot2
???
nRing2
???
MaxRing6
???
nHet9
???
fChar0
???
nRig13
???
Flexibility0.154
???
Stereo Centers4
???
TPSA124.78
???
logS-1.24
???
logP-2.713
???
Medicinal Chemistry
QED0.459
???
SAscore3.541
???
SCscore2.557
???
Fsp30.556
???
NPscore0.906
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.268
???
MDCK Permeability-4.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB17.288%
???
VD0.67
???
BBB Penetration--
???
Fu74.505%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.661
???
T1/20.014
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.09
???
IGC500.135
???
LC50FM3.286
???
LC50DM8.714
???
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 Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???