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Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccn1
Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccn1
Optimized 10
Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)cnc1[O-]
C20H15F2N4O4-
MolWeight413.11
TPSA129.4
logP2.55
QED0.59
SAscore2.65
Similarity0.77
Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cn2)ccn1
C19H16FN5O3
MolWeight381.12
TPSA119.23
logP2.85
QED0.63
SAscore2.29
Similarity0.76
Nc1cc(Oc2ccc(NC(=O)NC(=O)[C@@H]3CC3c3ccc(F)cc3)cc2F)ccn1
C22H18F2N4O3
MolWeight424.13
TPSA106.34
logP3.69
QED0.57
SAscore3.15
Similarity0.73
Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)no1
C18H14F2N4O4
MolWeight388.1
TPSA119.48
logP3.29
QED0.62
SAscore2.48
Similarity0.73
Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)cc(=O)[nH]1
C20H16F2N4O4
MolWeight414.11
TPSA126.31
logP2.69
QED0.51
SAscore2.44
Similarity0.73
Nc1cc(Oc2ccc(NC(=O)NC(=O)CC3=CC=CC3)cc2F)ccn1
C19H17FN4O3
MolWeight368.13
TPSA106.34
logP3.05
QED0.75
SAscore2.71
Similarity0.69
Nc1cc(Oc2ccc(NC(=O)NC(=O)CC(F)F)cc2F)ccn1
C15H13F3N4O3
MolWeight354.09
TPSA106.34
logP2.34
QED0.77
SAscore2.55
Similarity0.66
Nc1cc(Oc2ccc(NC(=O)NC(=O)CNC(=O)c3ccc(F)c(F)c3)cc2F)ccn1
C21H16F3N5O4
MolWeight459.12
TPSA135.44
logP2.43
QED0.45
SAscore2.38
Similarity0.64
Nc1cc(Oc2ccc(NC(=O)NC(=O)C3C=CC(=O)C=C3F)cc2F)ccn1
C19H14F2N4O4
MolWeight400.1
TPSA123.41
logP2.08
QED0.73
SAscore3.41
Similarity0.63
Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3cccc(F)c3)cc2F)c[nH]1
C19H16F2N4O3
MolWeight386.12
TPSA109.24
logP3.08
QED0.54
SAscore2.56
Similarity0.63
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)398.37
???
Molecular Refractivity (MR)102.389
???
Volume331
???
Density1.204
???
pKa5.878
???
Check Acidbase
???
nHA5
???
nHD3
???
nRot5
???
nRing3
???
MaxRing6
???
nHet9
???
fChar0
???
nRig20
???
Flexibility0.25
???
Stereo Centers0
???
TPSA106.34
???
logS-4.766
???
logP3.625
???
Medicinal Chemistry
QED0.609
???
SAscore2.216
???
SCscore4.172
???
Fsp30.05
???
NPscore-1.43
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.749
???
MDCK Permeability8.4e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.518%
???
VD1.245
???
BBB Penetration+
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor++
???
CYP2C9 substrate-
???
CYP3A4 inhibitor-
???
CYP3A4 substrate-
???
Excretion
CL0.542
???
T1/20.883
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.296
???
IGC501.655
???
LC50FM5.191
???
LC50DM6.634
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule5 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???