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O=C(C(Cl)Cl)N(CCO)Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
O=C(C(Cl)Cl)N(CCO)Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
Optimized 10
O=C(C(Cl)Cl)N(CCO)Cc1ccc(Oc2ccc(C3CC3)cc2)cc1
C20H21Cl2NO3
MolWeight393.09
TPSA49.77
logP4.3
QED0.67
SAscore2.23
Similarity0.73
O=C(C(Cl)Cl)N(CCO)Cc1ccc(Oc2ccc([N+](=O)[O-])s2)cc1
C15H14Cl2N2O5S
MolWeight404.0
TPSA92.91
logP3.16
QED0.41
SAscore2.75
Similarity0.7
O=C(C(Cl)Cl)N(CCO)C[C@@H]1Cc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc21
C19H18Cl2N2O5
MolWeight424.06
TPSA92.91
logP3.43
QED0.4
SAscore3.11
Similarity0.67
O=C(C(Cl)Cl)N(CCO)Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)c2c1CCC2
C20H20Cl2N2O5
MolWeight438.07
TPSA92.91
logP3.65
QED0.38
SAscore2.66
Similarity0.61
O=C(C(Cl)Cl)N(CCO)Cc1ccc(OC(F)(F)c2ccccc2)cc1
C18H17Cl2F2NO3
MolWeight403.06
TPSA49.77
logP3.58
QED0.68
SAscore2.39
Similarity0.55
O=C(C(Cl)Cl)N(CCO)Cc1ccc(OC(O)c2ccco2)cc1
C16H17Cl2NO5
MolWeight373.05
TPSA83.14
logP1.96
QED0.55
SAscore3.13
Similarity0.54
O=C(C(Cl)Cl)N(CCO)Cc1ccc(Oc2ccc(O)cc2)o1
C15H15Cl2NO5
MolWeight359.03
TPSA83.14
logP2.64
QED0.74
SAscore2.66
Similarity0.53
O=C(C(Cl)Cl)N(CCO)Cc1ccc(-c2ccc(O)cc2O)cc1
C17H17Cl2NO4
MolWeight369.05
TPSA81.0
logP2.41
QED0.68
SAscore2.37
Similarity0.52
O=C(C(O)=C(Cl)Cl)N(CCO)Cc1ccc(Oc2ccc(C(=O)N3CCOC3)cc2)cc1
C22H22Cl2N2O6
MolWeight480.09
TPSA99.54
logP3.42
QED0.44
SAscore2.8
Similarity0.5
O=C(C(Cl)Cl)N(CCO)CC1=CC=C(Oc2ccc(Cl)cc2)C1
C16H16Cl3NO3
MolWeight375.02
TPSA49.77
logP3.37
QED0.74
SAscore3.0
Similarity0.49
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)399.23
???
Molecular Refractivity (MR)97.609
???
Volume325
???
Density1.228
???
pKa6.172
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot8
???
nRing2
???
MaxRing6
???
nHet9
???
fChar0
???
nRig14
???
Flexibility0.571
???
Stereo Centers0
???
TPSA92.91
???
logS-4.258
???
logP3.512
???
Medicinal Chemistry
QED0.417
???
SAscore2.247
???
SCscore2.707
???
Fsp30.235
???
NPscore-1.101
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.262
???
MDCK Permeability8.5e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB85.226%
???
VD1.223
???
BBB Penetration--
???
Fu14.562%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate++
???
Excretion
CL0.596
???
T1/20.641
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD--
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.269
???
IGC502.169
???
LC50FM4.591
???
LC50DM6.027
???
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 Rule8 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule3 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---
???