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C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
Optimized 10
C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(OC)ccc(OC)c3Cl)ccc2n1
C24H25ClN4O4
MolWeight468.16
TPSA94.6
logP3.65
QED0.51
SAscore3.62
Similarity0.83
C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)cnc2n1
C23H23Cl2N5O4
MolWeight503.11
TPSA107.49
logP3.89
QED0.47
SAscore3.89
Similarity0.81
C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2c(ccc3cc(Cl)c(OC)cc32)n1
C21H21ClN4O3
MolWeight412.13
TPSA85.37
logP3.0
QED0.49
SAscore3.58
Similarity0.64
C=CC(=O)N[C@H]1CCOC[C@H]1Nc1nc2ccc(-c3c(Cl)ccc(OC)c3Cl)cc2[nH]1
C22H22Cl2N4O3
MolWeight460.11
TPSA88.27
logP4.01
QED0.47
SAscore3.66
Similarity0.6
C=CC(=O)N[C@H]1CCOC[C@@H]1Nc1ncc2cc(OC)c(OC)cc2c1Cl
C19H22ClN3O4
MolWeight391.13
TPSA81.71
logP2.47
QED0.74
SAscore3.61
Similarity0.59
C=CC(=O)N[C@H]1COCC[C@H]1Nc1ncc2cc(-c3c(N)c3=O)cc(OC)c2n1
C20H21N5O4
MolWeight395.16
TPSA128.46
logP0.61
QED0.53
SAscore3.75
Similarity0.57
C=CC(=O)N[C@H]1COCCN1c1ncc2cc(-c3c(Cl)ccc(OC)c3Cl)ccc2n1
C22H20Cl2N4O3
MolWeight458.09
TPSA76.58
logP3.97
QED0.58
SAscore3.44
Similarity0.55
C=CC(=O)N[C@H]1CCOC[C@H]1NC=Nc1ccc(-c2c(Cl)ccc(OC)c2Cl)cn1
C21H22Cl2N4O3
MolWeight448.11
TPSA84.84
logP3.18
QED0.38
SAscore4.01
Similarity0.52
C=CC(=O)N[C@H]1CCOC[C@H]1NC1=NC=CC=C(c2c(Cl)ccc(OC)c2Cl)C=N1
C21H22Cl2N4O3
MolWeight448.11
TPSA84.31
logP3.17
QED0.68
SAscore4.35
Similarity0.51
C=CC(=O)N[C@H]1CCOC[C@H]1NC1=Nc2ccc(OC)c(Cl)c21
C16H18ClN3O3
MolWeight335.1
TPSA71.95
logP1.25
QED0.82
SAscore3.88
Similarity0.5
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)503.39
???
Molecular Refractivity (MR)133.072
???
Volume422
???
Density1.193
???
pKa4.59
???
Check Acidbase
???
nHA7
???
nHD2
???
nRot7
???
nRing4
???
MaxRing10
???
nHet10
???
fChar0
???
nRig25
???
Flexibility0.28
???
Stereo Centers2
???
TPSA94.6
???
logS-5.525
???
logP4.492
???
Medicinal Chemistry
QED0.459
???
SAscore3.74
???
SCscore4.707
???
Fsp30.292
???
NPscore-0.144
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.848
???
MDCK Permeability-4.6e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.372%
???
VD0.959
???
BBB Penetration---
???
Fu3.251%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+
???
Excretion
CL1.601
???
T1/20.75
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.822
???
IGC502.256
???
LC50FM6.293
???
LC50DM6.894
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule5 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???