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Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1
Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1
Optimized 10
C=C1c2cc(O)c(O)cc2CCNC1Cc1ccc(O)cc1
C18H19NO3
MolWeight297.14
TPSA72.72
logP2.46
QED0.64
SAscore3.14
Similarity0.78
Oc1ccc(CC2NCCc3cc(O)c(O)cc3C23CC3)cc1
C19H21NO3
MolWeight311.15
TPSA72.72
logP2.81
QED0.64
SAscore3.66
Similarity0.67
Oc1ccc(Oc2cc(CC3NCCc4cc(O)c(O)cc43)ccc2O)cc1
C22H21NO5
MolWeight379.14
TPSA102.18
logP3.51
QED0.44
SAscore2.97
Similarity0.67
CCOCCN=C1c2cc(O)c(O)cc2CCNC1Cc1ccc(O)cc1
C21H26N2O4
MolWeight370.19
TPSA94.31
logP2.59
QED0.46
SAscore3.37
Similarity0.63
Oc1ccc(CC2NC3Cc4cc(O)c(O)cc4C2C3)cc1
C18H19NO3
MolWeight297.14
TPSA72.72
logP2.61
QED0.64
SAscore4.41
Similarity0.62
OC1=NCCOC(Cc2ccc(O)cc2)NCCc2cc(O)c(O)cc21
C19H22N2O5
MolWeight358.15
TPSA114.54
logP1.31
QED0.52
SAscore4.04
Similarity0.6
Oc1ccc(CC2NCCc3cc(O)c(O)cc3C(c3ccc(O)cc3)N2)cc1
C23H24N2O4
MolWeight392.17
TPSA104.98
logP3.59
QED0.38
SAscore3.48
Similarity0.59
Oc1ccc(CC2NCCc3cc(O)c(O)cc3C23CCNCC3)cc1
C21H26N2O3
MolWeight354.19
TPSA84.75
logP2.11
QED0.53
SAscore3.8
Similarity0.59
OOC1C(O)CCc2cc(O)c(O)cc2CCNC1Cc1ccc(O)cc1
C20H25NO6
MolWeight375.17
TPSA122.41
logP1.14
QED0.27
SAscore4.19
Similarity0.58
OC1=C2C(Cc3ccc(O)cc3)NC2Cc2cc(O)c(O)cc2C1
C19H19NO4
MolWeight325.13
TPSA92.95
logP2.59
QED0.55
SAscore3.78
Similarity0.58
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)271.32
???
Molecular Refractivity (MR)76.03
???
Volume246
???
Density1.103
???
pKa9.146
???
Check Acidbase
???
nHA4
???
nHD4
???
nRot2
???
nRing3
???
MaxRing10
???
nHet4
???
fChar0
???
nRig17
???
Flexibility0.118
???
Stereo Centers1
???
TPSA72.72
???
logS-2.868
???
logP2.233
???
Medicinal Chemistry
QED0.632
???
SAscore2.818
???
SCscore3.547
???
Fsp30.25
???
NPscore1.38
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability0.743
???
MDCK Permeability9.3e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%--
???
F30%--
???
Distribution
PPB69.002%
???
VD4.234
???
BBB Penetration--
???
Fu50.901%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor-
???
CYP3A4 substrate--
???
Excretion
CL1.201
???
T1/20.014
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.369
???
IGC501.813
???
LC50FM5.166
???
LC50DM9.187
???
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 Rule5 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???