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Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3COP(=O)(O)O)oc2ccccc12
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3COP(=O)(O)O)oc2ccccc12
Optimized 10
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3COP(=O)(O)O)occc1=O
C20H22N3O8P
MolWeight463.11
TPSA150.48
logP0.42
QED0.46
SAscore3.4
Similarity0.73
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3C2CO2)oc2ccccc12
C24H23N3O4
MolWeight417.17
TPSA79.18
logP2.94
QED0.47
SAscore3.5
Similarity0.71
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC3=O)oc2ccccc12
C22H20N2O3
MolWeight360.15
TPSA63.41
logP3.44
QED0.66
SAscore2.79
Similarity0.69
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3C2CCOP(=O)(O)O2)oc2ccccc12
C25H26N3O7P
MolWeight511.15
TPSA122.41
logP3.01
QED0.4
SAscore4.19
Similarity0.66
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC=C3F)oc2ccccc12
C23H21FN2O2
MolWeight376.16
TPSA46.34
logP4.57
QED0.6
SAscore3.03
Similarity0.61
Cc1c(CN(C)C(=O)/C=C/c2cncc(CCC(=O)O)c2)oc2ccccc12
C22H22N2O4
MolWeight378.16
TPSA83.64
logP3.14
QED0.63
SAscore2.62
Similarity0.53
Cc1c(CN(C)C(=O)c2cnc3c(c2)CCC(=O)N3c2ccco2)oc2ccccc12
C24H21N3O4
MolWeight415.15
TPSA79.79
logP4.04
QED0.49
SAscore2.91
Similarity0.52
Cc1occccoc1CN(C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2C
C21H23N3O4
MolWeight381.17
TPSA79.79
logP2.48
QED0.76
SAscore3.13
Similarity0.51
CC1=C(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3O)OC=CC=C1
C20H21N3O4
MolWeight367.15
TPSA82.97
logP1.61
QED0.65
SAscore3.61
Similarity0.49
CC=C(CN(C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2C)Oc1ccccc1
C23H25N3O3
MolWeight391.19
TPSA62.74
logP3.69
QED0.56
SAscore2.96
Similarity0.47
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)485.43
???
Molecular Refractivity (MR)124.499
???
Volume414
???
Density1.173
???
pKa3.842
???
Check Acidacid
???
nHA6
???
nHD2
???
nRot7
???
nRing4
???
MaxRing10
???
nHet11
???
fChar0
???
nRig25
???
Flexibility0.28
???
Stereo Centers0
???
TPSA133.41
???
logS-4.867
???
logP3.154
???
Medicinal Chemistry
QED0.385
???
SAscore3.169
???
SCscore4.999
???
Fsp30.261
???
NPscore-0.361
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.378
???
MDCK Permeability-6.2e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.501
???
BBB Penetration---
???
Fu35.983%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+
???
Excretion
CL1.096
???
T1/20.816
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.765
???
IGC502.26
???
LC50FM5.679
???
LC50DM6.824
???
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 Rule5 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???