BackBack |Pangu Molecule Optimizer
Nc1c2c(nc3c1CCC3)CCCC2
Nc1c2c(nc3c1CCC3)CCCC2
Optimized 10
Nc1c2c(nc3c1C1(CCC3)CC1)CCC2
C14H18N2
MolWeight214.15
TPSA38.91
logP2.21
QED0.72
SAscore3.46
Similarity0.58
Nc1c2c(nc3c1CCCN(S(=O)(=O)C1CCCC1)CC3)CCC2
C18H27N3O2S
MolWeight349.18
TPSA76.29
logP2.15
QED0.89
SAscore2.77
Similarity0.53
CCc1nccc2c1CCCCc1c(nc3c(c1N)CCCC3)CC2
C22H29N3
MolWeight335.24
TPSA51.8
logP4.15
QED0.85
SAscore3.23
Similarity0.52
Nc1c2c(nc3c1CCCCN(C(=O)C1=CC(=O)OC1)CCC3)CCCC2
C21H27N3O3
MolWeight369.21
TPSA85.52
logP1.76
QED0.77
SAscore3.27
Similarity0.51
CCc1c2n([nH]c1=O)CCCCc1nc3c(c(N)c1CCCC2)CCCC3
C22H32N4O
MolWeight368.26
TPSA76.7
logP3.22
QED0.81
SAscore3.58
Similarity0.51
Nc1c2c(nc3c1CCCc1nc4c(c(N)c1CCCC3)CCC4)CCCC2
C24H32N4
MolWeight376.26
TPSA77.82
logP4.23
QED0.73
SAscore3.04
Similarity0.5
Nc1c2c(nc3c1CCCC31CCC(O)C1)CCC2
C16H22N2O
MolWeight258.17
TPSA59.14
logP2.01
QED0.75
SAscore4.28
Similarity0.5
Nc1c2c(nc3c1CCc1ccccc1C(=O)CC3)CCC2
C19H20N2O
MolWeight292.16
TPSA55.98
logP2.94
QED0.81
SAscore2.94
Similarity0.5
Nc1c2c(nc3c1CCC3)CCCc1c(ccc3c1C(=O)NCC3)CCCC2
C24H29N3O
MolWeight375.23
TPSA68.01
logP3.36
QED0.74
SAscore3.3
Similarity0.5
CCCCc1c2c(cn(C)c1=O)CCc1nc3c(c(N)c1CCCC2)CCC3
C24H33N3O
MolWeight379.26
TPSA60.91
logP3.67
QED0.88
SAscore3.38
Similarity0.49
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)188.13
???
Molecular Refractivity (MR)57.32
???
Volume204.52
???
Density0.92
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot0
???
nRing3
???
MaxRing13
???
nHet2
???
fChar0
???
nRig15
???
Flexibility0.0
???
Stereo Centers0
???
TPSA38.91
???
logS-2.81
???
logP2.307
???
Medicinal Chemistry
QED0.68
???
SAscore2.5
???
SCscore2.716
???
Fsp30.58
???
NPscore-0.41
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.438
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%--
???
Distribution
PPB56.641%
???
VD9.745
???
BBB Penetration+++
???
Fu23.103%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL6.472
???
T1/20.249
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization+++
???
Carcinogencity+++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.402
???
IGC500.383
???
LC50FM3.467
???
LC50DM4.235
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???