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NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
Optimized 10
NC(=O)C1CCCc2c1[nH]c(=O)c1ccc(Cl)cc21
C14H13ClN2O2
MolWeight276.07
TPSA75.95
logP2.32
QED0.84
SAscore2.94
Similarity0.74
NC(=O)C1CCCc2c1[nH]c1ccc(-c3cccnc3)cc21
C18H17N3O
MolWeight291.14
TPSA71.77
logP2.79
QED0.76
SAscore2.82
Similarity0.6
NC(=O)C1CCCc2c1[nH]c1ccc(S(=O)(=O)NC3CCCC3)cc21
C18H23N3O3S
MolWeight361.15
TPSA105.05
logP1.93
QED0.78
SAscore2.95
Similarity0.55
CN1C2=C(Nc3ccc(Cl)cc31)C(C(N)=O)CCC2
C14H16ClN3O
MolWeight277.1
TPSA58.36
logP2.36
QED0.83
SAscore3.39
Similarity0.51
NC(=O)C1CCCc2c(-c3ccc(Cl)c(Cl)c3)n[nH]c21
C14H13Cl2N3O
MolWeight309.04
TPSA71.77
logP3.21
QED0.89
SAscore3.05
Similarity0.51
NC(=O)C1CCCc2c1[nH]cccc(Cl)c1ccccc21
C17H17ClN2O
MolWeight300.1
TPSA58.88
logP3.48
QED0.83
SAscore3.33
Similarity0.5
NC(=O)C1CCCc2c(NC(=O)C3CCCc4c3[nH]c3ccc(Cl)cc43)cc(Cl)ccc[nH]c21
C26H26Cl2N4O2
MolWeight496.14
TPSA103.77
logP5.34
QED0.36
SAscore4.12
Similarity0.49
NC(=O)C1CCCC2=C1Nc1ccc(Cl)cc1C=C2N
C15H16ClN3O
MolWeight289.1
TPSA81.14
logP3.02
QED0.74
SAscore3.61
Similarity0.49
NC(=O)C1CCCc2c(-c3ccc(Cl)c(Cl)c3)cc(Cl)ccc[nH]c21
C19H17Cl3N2O
MolWeight394.04
TPSA58.88
logP5.42
QED0.68
SAscore3.47
Similarity0.46
CC(S)=Nc1cc(C(N)=O)ccc[nH]c2c1CCCC2C(N)=O
C16H20N4O2S
MolWeight332.13
TPSA114.33
logP1.6
QED0.39
SAscore4.18
Similarity0.39
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)248.71
???
Molecular Refractivity (MR)68.182
???
Volume214
???
Density1.162
???
pKa6.818
???
Check Acidbase
???
nHA1
???
nHD2
???
nRot1
???
nRing3
???
MaxRing13
???
nHet4
???
fChar0
???
nRig16
???
Flexibility0.062
???
Stereo Centers1
???
TPSA58.88
???
logS-3.804
???
logP2.727
???
Medicinal Chemistry
QED0.801
???
SAscore2.803
???
SCscore3.41
???
Fsp30.308
???
NPscore-0.495
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.327
???
MDCK Permeability1.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB52.773%
???
VD3.079
???
BBB Penetration+++
???
Fu15.597%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL2.081
???
T1/20.633
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.653
???
IGC500.759
???
LC50FM4.568
???
LC50DM10.287
???
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 Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???