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N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
Optimized 10
N[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)[nH]1
C14H15F5N6O
MolWeight378.12
TPSA92.83
logP1.07
QED0.78
SAscore3.73
Similarity0.71
N/C(=C\c1cc(F)c(F)cc1F)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
C16H13F6N5O
MolWeight405.1
TPSA77.04
logP2.33
QED0.63
SAscore3.14
Similarity0.69
N[C@@H](CC(=O)N1CCNC(=O)C1)Cc1cc(F)c(F)cc1F
C14H16F3N3O2
MolWeight315.12
TPSA75.43
logP0.22
QED0.79
SAscore2.98
Similarity0.56
Cc1nnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)c(F)c1F)CC2
C17H19F4N5O
MolWeight385.15
TPSA77.04
logP1.33
QED0.49
SAscore3.26
Similarity0.52
N[C@@H](CC(=O)N1CCN(CC(F)(F)F)CC1)c1cc(F)c(F)cc1F
C15H17F6N3O
MolWeight369.13
TPSA49.57
logP1.82
QED0.65
SAscore2.95
Similarity0.49
CCc1ncc2n1CCN(C(=O)C[C@H](N)c1cc(F)c(F)cc1F)C2
C17H19F3N4O
MolWeight352.15
TPSA64.15
logP2.19
QED0.86
SAscore3.35
Similarity0.48
CCc1cnc2n1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
C18H22F2N4O
MolWeight348.18
TPSA64.15
logP2.02
QED0.9
SAscore3.17
Similarity0.47
N[C@@H](CC(=O)NC1Cc2nnc(CN3CC(F)(F)CC3=O)n2C1)Cc1cc(F)c(F)cc1F
C20H21F5N6O2
MolWeight472.16
TPSA106.14
logP1.84
QED0.46
SAscore4.11
Similarity0.46
N[C@@H](CC(=O)N1CCn2c(nc(F)c2F)C1)c1cccc(F)c1
C15H15F3N4O
MolWeight324.12
TPSA64.15
logP1.73
QED0.94
SAscore3.31
Similarity0.4
N[C@@H](CC(=O)N1CCn2c(nnc2-c2ccc(F)cc2)C1=O)Cc1cc(F)c(F)c(F)c1F
C21H16F5N5O2
MolWeight465.12
TPSA94.11
logP2.73
QED0.36
SAscore3.35
Similarity0.39
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)407.32
???
Molecular Refractivity (MR)83.053
???
Volume315
???
Density1.293
???
pKa4.714
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot4
???
nRing3
???
MaxRing9
???
nHet12
???
fChar0
???
nRig17
???
Flexibility0.235
???
Stereo Centers1
???
TPSA77.04
???
logS-4.015
???
logP2.016
???
Medicinal Chemistry
QED0.622
???
SAscore3.251
???
SCscore4.908
???
Fsp30.438
???
NPscore-1.404
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.742
???
MDCK Permeability1.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB76.080%
???
VD0.678
???
BBB Penetration---
???
Fu44.447%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor+
???
CYP3A4 substrate++
???
Excretion
CL0.629
???
T1/20.728
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.194
???
IGC502.195
???
LC50FM5.718
???
LC50DM7.639
???
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 Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???