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C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
Optimized 10
C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1F
C21H22F2N4O
MolWeight384.18
TPSA87.78
logP4.19
QED0.45
SAscore3.46
Similarity0.86
C[C@H]1CCCC[C@@H]1Oc1cccc(C2=Nc3cc(C(=N)N)c(F)cc32)c1O
C21H22FN3O2
MolWeight367.17
TPSA91.69
logP4.44
QED0.48
SAscore3.66
Similarity0.72
C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3n2C2CCNCC2)c1O
C26H32FN5O2
MolWeight465.25
TPSA109.18
logP4.51
QED0.32
SAscore3.72
Similarity0.64
C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc(C(=N)N)c[nH]2)c1O
C17H22N4O2
MolWeight314.17
TPSA108.01
logP3.02
QED0.51
SAscore3.74
Similarity0.64
C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)c4c3n2CC4)c1O
C23H25FN4O2
MolWeight408.2
TPSA97.15
logP4.23
QED0.44
SAscore3.85
Similarity0.62
C[C@H]1CCCC[C@@H]1Oc1cccc(C2=Nc3cc(C(=N)N)c(F)cc3N(C)N2)c1C(=O)O
C23H26FN5O3
MolWeight439.2
TPSA124.03
logP3.8
QED0.41
SAscore3.9
Similarity0.58
C[C@H]1CCCC[C@@H]1Oc1ccnc2cc(C(=N)N)c(F)cc12
C17H20FN3O
MolWeight301.16
TPSA71.99
logP3.69
QED0.67
SAscore3.26
Similarity0.58
C[C@H]1CCCC[C@@H]1Oc1cccc(C=Nc2cc(-c3nc4cc(C(=N)N)c(F)cc4[nH]3)ccc2[NH])c1OC=O
C29H28FN6O3
MolWeight527.22
TPSA150.24
logP5.12
QED0.15
SAscore4.22
Similarity0.58
C[C@H]1CCCC[C@@H]1Oc1cc(F)c2cc(O)c(C(=N)N)cc2c1
C18H21FN2O2
MolWeight316.16
TPSA79.33
logP4.26
QED0.59
SAscore3.37
Similarity0.49
C[C@H]1CCCC[C@@H]1Oc1cccc(-c2ncc(F)c(F)c2O)c1
C18H19F2NO2
MolWeight319.14
TPSA42.35
logP4.44
QED0.89
SAscore3.24
Similarity0.45
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)382.44
???
Molecular Refractivity (MR)106.217
???
Volume340
???
Density1.125
???
pKa6.888
???
Check Acidbase
???
nHA4
???
nHD4
???
nRot4
???
nRing4
???
MaxRing9
???
nHet7
???
fChar0
???
nRig23
???
Flexibility0.174
???
Stereo Centers2
???
TPSA108.01
???
logS-5.28
???
logP4.316
???
Medicinal Chemistry
QED0.398
???
SAscore3.499
???
SCscore4.727
???
Fsp30.333
???
NPscore-0.232
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability0.049
???
MDCK Permeability1.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB94.074%
???
VD2.981
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate---
???
Excretion
CL1.111
???
T1/20.979
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.275
???
IGC502.368
???
LC50FM6.332
???
LC50DM8.277
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???