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N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc12
N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc12
Optimized 10
N#Cc1c[nH]c2c(C(=O)N3CCC(=O)N(CCc4ccc(F)cc4)CC3)cccc12
C23H21FN4O2
MolWeight404.16
TPSA80.2
logP2.9
QED0.73
SAscore2.47
Similarity0.8
N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(-c5nn[nH]n5)cc4)CC3)cccc12
C23H22N8O
MolWeight426.19
TPSA117.59
logP2.45
QED0.51
SAscore2.59
Similarity0.75
N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccco4)CC3)cccc12
C20H20N4O2
MolWeight348.16
TPSA76.27
logP2.44
QED0.79
SAscore2.47
Similarity0.71
N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)c(Cc5cccs5)c4)CC3)cccc12
C27H25FN4OS
MolWeight472.17
TPSA63.13
logP5.03
QED0.44
SAscore2.65
Similarity0.7
N#Cc1c[nH]c2c1=CC=2C(=O)N1CCN(CCc2ccc(F)cc2)CC1
C20H19FN4O
MolWeight350.15
TPSA63.13
logP1.42
QED0.87
SAscore2.86
Similarity0.7
N#Cc1c[nH]c2c(C(=O)N3CCN(CCC4=CC=CC4)CC3)cccc12
C21H22N4O
MolWeight346.18
TPSA63.13
logP3.06
QED0.93
SAscore2.78
Similarity0.69
N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4cccc5ccccc45)CC3)cccc12
C26H24N4O
MolWeight408.2
TPSA63.13
logP4.13
QED0.55
SAscore2.36
Similarity0.69
N#Cc1cnc2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc2c1
C23H21FN4O
MolWeight388.17
TPSA60.23
logP3.08
QED0.69
SAscore2.22
Similarity0.68
CN(CCN1CCN(c2ccc(F)cc2)CC1)C(=O)c1cccc2c(C#N)c[nH]c12
C23H24FN5O
MolWeight405.2
TPSA66.37
logP2.82
QED0.71
SAscore2.46
Similarity0.67
Nc1cc[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)ccc1-2
C21H23FN4O
MolWeight366.19
TPSA65.36
logP2.97
QED0.75
SAscore2.42
Similarity0.64
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)376.44
???
Molecular Refractivity (MR)105.461
???
Volume339
???
Density1.11
???
pKa5.144
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot4
???
nRing4
???
MaxRing9
???
nHet6
???
fChar0
???
nRig24
???
Flexibility0.167
???
Stereo Centers0
???
TPSA63.13
???
logS-3.964
???
logP3.179
???
Medicinal Chemistry
QED0.761
???
SAscore2.289
???
SCscore4.296
???
Fsp30.273
???
NPscore-1.453
???
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 Permeability0.915
???
MDCK Permeability7.7e-07
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB82.698%
???
VD2.662
???
BBB Penetration+++
???
Fu6.782%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate-
???
CYP3A4 inhibitor++
???
CYP3A4 substrate-
???
Excretion
CL0.749
???
T1/20.522
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.979
???
IGC501.634
???
LC50FM5.254
???
LC50DM7.722
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???