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O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
Optimized 10
O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(N3CC3)c12
C17H13NO6
MolWeight327.29
TPSA114.14
logP2.1
QED0.53
SAscore2.71
Similarity0.75
Cc1cc(O)cc2oc(-c3cc(O)c4c(O)c3-4)c(O)c(=O)c12
C16H10O6
MolWeight298.25
TPSA111.13
logP2.57
QED0.43
SAscore2.86
Similarity0.56
O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(C(F)(F)F)ncc12
C15H8F3NO5
MolWeight339.23
TPSA103.79
logP2.99
QED0.63
SAscore2.83
Similarity0.54
O=c1c(O)cc(-c2cc(O)ccc2O)c2oc3cc(O)cc(O)c3n12
C17H11NO7
MolWeight341.28
TPSA135.77
logP2.24
QED0.34
SAscore3.2
Similarity0.54
O=c1c(O)c(-c2ccc(O)cc2O)nc(O)c2cc(O)ccc12
C16H11NO6
MolWeight313.27
TPSA131.11
logP1.79
QED0.46
SAscore2.81
Similarity0.52
O=C1CC(c2cc(O)ccc2O)=C(O)c2cc(O)cc(O)c2O1
C16H12O7
MolWeight316.27
TPSA127.45
logP2.24
QED0.31
SAscore3.06
Similarity0.52
O=C(Nc1oc2cc(O)cc(O)c2c(=O)c1O)c1cncc(O)c1
C15H10N2O7
MolWeight330.25
TPSA153.12
logP1.26
QED0.47
SAscore2.83
Similarity0.52
O=c1c(O)cc(-c2cccnc2)c(O)c(-c2ccc(O)cc2O)c1O
C18H13NO6
MolWeight339.3
TPSA131.11
logP2.3
QED0.48
SAscore2.71
Similarity0.48
Cc1oc(-c2ccc(O)cc2O)c(O)c(=O)c1Cn1ccnc1C
C17H16N2O5
MolWeight328.32
TPSA108.72
logP2.29
QED0.68
SAscore2.88
Similarity0.48
O=c1c(O)c(COc2cc(O)cc(O)c2)oc2cc(O)ccc12
C16H12O7
MolWeight316.27
TPSA120.36
logP2.19
QED0.58
SAscore2.66
Similarity0.48
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)302.24
???
Molecular Refractivity (MR)76.244
???
Volume239
???
Density1.265
???
pKa7.716
???
Check Acidbase
???
nHA7
???
nHD5
???
nRot1
???
nRing3
???
MaxRing10
???
nHet7
???
fChar0
???
nRig18
???
Flexibility0.056
???
Stereo Centers0
???
TPSA131.36
???
logS-3.64
???
logP1.988
???
Medicinal Chemistry
QED0.464
???
SAscore2.613
???
SCscore2.559
???
Fsp30.0
???
NPscore1.598
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability0.126
???
MDCK Permeability3.8e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD1.365
???
BBB Penetration---
???
Fu25.124%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor-
???
CYP3A4 substrate---
???
Excretion
CL0.507
???
T1/20.061
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.342
???
IGC501.852
???
LC50FM4.97
???
LC50DM7.893
???
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 Rule4 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---
???