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C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1
C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1
Optimized 10
C=CC(=O)N1CCC(OC=Cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2OC)CC1
C21H21Cl2FN4O3
MolWeight466.1
TPSA76.58
logP4.81
QED0.36
SAscore3.24
Similarity0.65
C=CC(=O)N1CCC(OC=C2c3ncnc(Nc4ccc(Cl)c(Cl)c4F)c32)CC1
C20H17Cl2FN4O2
MolWeight434.07
TPSA67.35
logP4.49
QED0.36
SAscore3.31
Similarity0.64
C=CC(=O)N1CCC(Oc2cc3cnc(Cl)c(Cl)c3cc2OC)CC1
C18H18Cl2N2O3
MolWeight380.07
TPSA51.66
logP4.11
QED0.59
SAscore2.73
Similarity0.58
C=CC(=O)N1CCC(OC2=CC=C(Nc3ccc(Cl)c(Cl)c3F)C2)CC1
C19H19Cl2FN2O2
MolWeight396.08
TPSA41.57
logP5.07
QED0.57
SAscore3.25
Similarity0.57
C=CC(=O)N1CCC(Oc2cc3c(Cl)ncnc3cccccc2F)CC1
C20H19ClFN3O2
MolWeight387.11
TPSA55.32
logP4.05
QED0.59
SAscore2.9
Similarity0.53
C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)s4)ncnc3[nH]2)CC1
C18H18ClN5O2S
MolWeight403.09
TPSA83.14
logP3.71
QED0.63
SAscore3.2
Similarity0.5
C=CC(=O)N1CCC(Oc2ccc(Nc3ccc(Cl)c(Cl)c3F)nn2)C1
C17H15Cl2FN4O2
MolWeight396.06
TPSA67.35
logP3.88
QED0.61
SAscore3.27
Similarity0.5
C=CC(=O)N1CCC(OC=C2C=C(Nc3ccc(Cl)c(Cl)c3[O-])N=CN=C2OC)CC1
C21H21Cl2N4O4-
MolWeight463.09
TPSA98.58
logP3.81
QED0.53
SAscore4.06
Similarity0.49
C=CC(=O)N1CCC(Oc2cc3cnc(Cl)cc3nc2F)CC1
C16H15ClFN3O2
MolWeight335.08
TPSA55.32
logP2.72
QED0.64
SAscore2.86
Similarity0.46
C=CC(=O)N1CCC(Oc2cc3c(Cl)ncnc3cc2N2CCOCC2)CC1
C20H23ClN4O3
MolWeight402.15
TPSA67.79
logP2.8
QED0.58
SAscore2.76
Similarity0.46
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)491.35
???
Molecular Refractivity (MR)126.22
???
Volume401
???
Density1.225
???
pKa5.327
???
Check Acidbase
???
nHA6
???
nHD1
???
nRot6
???
nRing4
???
MaxRing10
???
nHet10
???
fChar0
???
nRig25
???
Flexibility0.24
???
Stereo Centers0
???
TPSA76.58
???
logS-6.296
???
logP5.384
???
Medicinal Chemistry
QED0.369
???
SAscore2.762
???
SCscore4.255
???
Fsp30.261
???
NPscore-0.822
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule5 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.51
???
MDCK Permeability1.6e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB91.735%
???
VD1.494
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+++
???
Excretion
CL1.218
???
T1/20.992
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.731
???
IGC502.72
???
LC50FM6.278
???
LC50DM6.766
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule6 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+
???
HIV inhibitor---
???