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C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@H](OC(=N)O)[C@@H](OC)/C=C\C=C(/C)C(O)=NC(=CC1=O)C2=O
C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@H](OC(=N)O)[C@@H](OC)/C=C\C=C(/C)C(O)=NC(=CC1=O)C2=O
Optimized 10
C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)C(=CC1=O)N=C(O)N2C(=O)O
C22H31N3O6
MolWeight433.22
TPSA131.69
logP2.81
QED0.5
SAscore5.88
Similarity0.52
C=CCNc1c2c(O)nc(cc1=O)C=CC(=O)[C@@H](OC(=N)O)C(C)=C[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)C2
C26H35N3O7
MolWeight501.25
TPSA162.06
logP2.32
QED0.23
SAscore6.27
Similarity0.51
C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)C(=O)N=C1OC2=O
C20H28N2O5
MolWeight376.2
TPSA97.22
logP1.29
QED0.57
SAscore5.61
Similarity0.46
C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)C(C)=C/C=C\C(OC)=C(OC1=O)C(O)=NC2=O
C23H30N2O7
MolWeight446.21
TPSA126.68
logP2.44
QED0.43
SAscore5.91
Similarity0.45
C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)C(C)=CC(=O)N(CC(=N)O)C2=NC=CC=C1C
C24H34N4O4
MolWeight442.26
TPSA118.24
logP2.59
QED0.29
SAscore5.36
Similarity0.45
C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)/C(C)=C/C=C(C)C2=CC1=O
C21H29NO3
MolWeight343.21
TPSA58.56
logP3.18
QED0.77
SAscore4.85
Similarity0.45
C=CCNC1=CC[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)/C(=C\C(=N)O)C(=O)N=C1O
C22H33N3O5
MolWeight419.24
TPSA135.23
logP2.14
QED0.2
SAscore5.32
Similarity0.44
C=CCNC1=CC[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@H](OC(=N)O)NC(=O)C1=C
C22H35N3O5
MolWeight421.26
TPSA123.9
logP1.92
QED0.2
SAscore5.53
Similarity0.44
C=CCNC1=C2CC1=CC(C)=C(OC(=N)O)C(=O)/C=C\C=C(/C)[C@@H](O)[C@@H](OC)C[C@H](C)C2
C25H34N2O5
MolWeight442.25
TPSA111.87
logP3.55
QED0.29
SAscore6.01
Similarity0.44
C=CCNc1c2c(=O)nc(oc1=N)C(=O)C(C)=C[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)C2
C21H29N3O5
MolWeight403.21
TPSA125.51
logP1.6
QED0.65
SAscore5.68
Similarity0.43
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)585.7
???
Molecular Refractivity (MR)160.432
???
Volume552
???
Density1.061
???
pKa7.404
???
Check Acidacid
???
nHA9
???
nHD5
???
nRot6
???
nRing2
???
MaxRing21
???
nHet11
???
fChar0
???
nRig27
???
Flexibility0.222
???
Stereo Centers6
???
TPSA170.76
???
logS-4.274
???
logP3.792
???
Medicinal Chemistry
QED0.135
???
SAscore6.409
???
SCscore4.764
???
Fsp30.484
???
NPscore1.856
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS1 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.333
???
MDCK Permeability-1.3e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+
???
F20%--
???
F30%---
???
Distribution
PPB74.606%
???
VD0.358
???
BBB Penetration---
???
Fu24.504%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+
???
Excretion
CL1.746
???
T1/20.903
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity+
???
FDAMDD+
???
Skin Sensitization---
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.527
???
IGC501.621
???
LC50FM6.059
???
LC50DM5.716
???
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 Rule2 alert(s)
???
Skin Sensitization Rule6 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???