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O=C(c1ccncc1)c1ccc(F)cc1
O=C(c1ccncc1)c1ccc(F)cc1
Optimized 10
O=C(c1ccncc1)c1ccc(C2(O)CC2)cc1
C15H13NO2
MolWeight239.09
TPSA50.19
logP2.1
QED0.84
SAscore2.04
Similarity0.65
O=C(c1ccncc1)c1ccc(F)cc1Oc1ccc(F)cc1
C18H11F2NO2
MolWeight311.08
TPSA39.19
logP4.06
QED0.67
SAscore1.92
Similarity0.54
CN1C=C1Oc1cc(F)ccc1C(=O)c1ccncc1
C15H11FN2O2
MolWeight270.08
TPSA42.2
logP1.99
QED0.8
SAscore2.97
Similarity0.52
O=C(c1ccncc1)c1ccc(F)cc1-c1cn[nH]c1
C15H10FN3O
MolWeight267.08
TPSA58.64
logP2.89
QED0.74
SAscore2.33
Similarity0.51
O=C(c1ccncc1)c1ccc(F)cc1OC(O)C1=CN1
C15H11FN2O3
MolWeight286.08
TPSA81.36
logP0.53
QED0.64
SAscore3.14
Similarity0.5
O=C(c1ccncc1)c1ccc(F)cc1O[PH]1(O)CCO1
C14H13FNO4P
MolWeight309.06
TPSA68.65
logP0.93
QED0.69
SAscore3.39
Similarity0.48
O=C(c1ccncc1)c1ccc(F)cc1OC1(O)C=CC=N1
C16H11FN2O3
MolWeight298.08
TPSA71.78
logP1.15
QED0.69
SAscore3.45
Similarity0.47
O=C(c1ccncc1)c1ccc(F)c(F)c1-c1ccccc1
C18H11F2NO
MolWeight295.08
TPSA29.96
logP3.76
QED0.68
SAscore2.03
Similarity0.47
O=C(c1ccncc1)c1ccc(F)cc1OCc1cccnc1
C18H13FN2O2
MolWeight308.1
TPSA52.08
logP2.76
QED0.68
SAscore2.04
Similarity0.47
CNC(=O)C(Oc1cc(F)ccc1C(=O)c1ccncc1)c1ccccc1
C21H17FN2O3
MolWeight364.12
TPSA68.29
logP2.56
QED0.68
SAscore2.67
Similarity0.43
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)201.2
???
Molecular Refractivity (MR)54.069
???
Volume175
???
Density1.15
???
pKa5.226
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot2
???
nRing2
???
MaxRing6
???
nHet3
???
fChar0
???
nRig13
???
Flexibility0.154
???
Stereo Centers0
???
TPSA29.96
???
logS-2.779
???
logP2.452
???
Medicinal Chemistry
QED0.698
???
SAscore1.589
???
SCscore1.888
???
Fsp30.0
???
NPscore-1.2
???
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 Permeability1.43
???
MDCK Permeability-6.4e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB89.677%
???
VD1.716
???
BBB Penetration++
???
Fu27.698%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL1.561
???
T1/20.186
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.09
???
IGC500.541
???
LC50FM3.94
???
LC50DM8.89
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???