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CCc1ccccc1NC(=O)Oc1ccc2c(c1)C1(C)CC[N+](C)([O-])C1N2C
CCc1ccccc1NC(=O)Oc1ccc2c(c1)C1(C)CC[N+](C)([O-])C1N2C
Optimized 10
CCc1ccccc1NC(=O)Oc1ccc2c(c1)C1(C)CC[N+](C)(C)C1N2C
C23H30N3O2+
MolWeight380.23
TPSA41.57
logP3.97
QED0.8
SAscore3.71
Similarity0.86
CCc1ccccc1NC(=O)Oc1ccc2c(c1)C1(C)CC[N+](C)([O-])C1N(C)C2=O
C23H27N3O4
MolWeight409.2
TPSA81.7
logP2.72
QED0.62
SAscore3.98
Similarity0.83
CCCN1C(=O)N(C)C2C(C)(CC[N+]2(C)[O-])c2cc(OC(=O)Nc3ccccc3CC)ccc21
C26H34N4O4
MolWeight466.26
TPSA84.94
logP3.89
QED0.49
SAscore4.08
Similarity0.79
CCc1ccccc1NC(=O)Oc1ccc2c(c1)C1(C)CC[N+](C)([O-])C1N(C)CC2
C24H31N3O3
MolWeight409.24
TPSA64.63
logP2.85
QED0.61
SAscore3.95
Similarity0.78
CCc1ccccc1NC(=O)Oc1ccc2c(c1)C1(C)CC[N+](C)([O-])C1N(C)C(=O)N2CCN1CC1
C27H35N5O4
MolWeight493.27
TPSA87.95
logP2.93
QED0.37
SAscore4.11
Similarity0.75
CCc1ccccc1NC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1[N+]2(C)[O-]
C22H27N3O3
MolWeight381.21
TPSA64.63
logP2.76
QED0.64
SAscore4.03
Similarity0.73
CCc1ccccc1NC(=O)Oc1ccc2c(c1)C1(C)CC[N+](C)([O-])C2N1C
C22H27N3O3
MolWeight381.21
TPSA64.63
logP2.78
QED0.63
SAscore4.75
Similarity0.73
CCc1ccccc1NC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1[N+](C)([O-])C2
C23H29N3O3
MolWeight395.22
TPSA64.63
logP3.09
QED0.62
SAscore3.99
Similarity0.73
CCc1ccccc1NC(=O)Oc1ccc2c(c1)C1(C)CC[N+](C)([O-])N21
C20H23N3O3
MolWeight353.17
TPSA64.63
logP2.14
QED0.66
SAscore3.8
Similarity0.72
CCc1ccccc1NC(=O)Oc1ccc2c(c1)C1(C)CC[N+]2(C)C1[O-]
C21H24N2O3
MolWeight352.18
TPSA61.39
logP2.68
QED0.86
SAscore4.77
Similarity0.7
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)381.48
???
Molecular Refractivity (MR)110.487
???
Volume354
???
Density1.078
???
pKa6.417
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot3
???
nRing4
???
MaxRing12
???
nHet6
???
fChar0
???
nRig21
???
Flexibility0.143
???
Stereo Centers3
???
TPSA64.63
???
logS-4.354
???
logP4.242
???
Medicinal Chemistry
QED0.638
???
SAscore3.95
???
SCscore4.837
???
Fsp30.409
???
NPscore0.029
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.99
???
MDCK Permeability1.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA++
???
F20%---
???
F30%---
???
Distribution
PPB77.767%
???
VD1.629
???
BBB Penetration-
???
Fu29.992%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.005
???
T1/20.99
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.693
???
IGC502.243
???
LC50FM6.943
???
LC50DM8.636
???
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 Rule1 alert(s)
???
Genotoxic Carcinogenicity Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???