BackBack |Pangu Molecule Optimizer
O=C(C1C(C2CC2)CC2CCCC3C2C1C1C2CC2CCCC2C4C3C214)N1CC1
O=C(C1C(C2CC2)CC2CCCC3C2C1C1C2CC2CCCC2C4C3C214)N1CC1
Optimized 10
O=C(C1C2CCCC3C(C2)C2CCCCCC3N1C1(O)C3CCCC(C3)C21)N1CC1
C26H40N2O2
MolWeight412.62
TPSA43.55
logP4.02
QED0.66
SAscore6.66
Similarity0.46
O=C(C1CC1)C1C(C2CC2)CCC2CC3CCCCC3C2C2C3C2C2(CC2)C(=O)N13
C27H37NO2
MolWeight407.6
TPSA37.38
logP4.83
QED0.67
SAscore5.76
Similarity0.44
O=C(CO)N1CCN(C2CC3CC4CC5CCCCC5CC5C(C6CC6)C5C432)C1
C25H38N2O2
MolWeight398.59
TPSA43.78
logP3.35
QED0.79
SAscore5.43
Similarity0.42
CN(C)C(=O)C1C(C(=O)N2CCCC2)C2C3CC4CCCCC4C3C12C1CC1
C24H36N2O2
MolWeight384.56
TPSA40.62
logP3.41
QED0.75
SAscore4.58
Similarity0.42
O=C(C1CC1)C1C(C2CC2)CC2CCCCC2C1C(=O)C1CC2CCC3CC231
C26H36O2
MolWeight380.57
TPSA34.14
logP5.44
QED0.64
SAscore5.37
Similarity0.41
O=C(N=C(O)C1C(Br)CC2C1CCCC1CC3CCCCC3C12)C1CC1
C22H32BrNO2
MolWeight422.41
TPSA49.66
logP5.52
QED0.36
SAscore4.8
Similarity0.41
O=C(C1C(C2CC2)C23CCCCC4CC5C6CCCCC6C5C42C(=O)N13)N1CC1
C25H34N2O2
MolWeight394.56
TPSA40.39
logP3.45
QED0.53
SAscore5.65
Similarity0.39
O=C1C2CCCCC2CC2(CN1C(=O)C1CCCC1C1CC1)C1CCC(O)C12
C24H35NO3
MolWeight385.55
TPSA57.61
logP3.77
QED0.74
SAscore5.17
Similarity0.37
CCNC(=O)C1CCC(C2CCCCC2)CC1C1CC2C3CCC4CC3N(C4)C12
C26H42N2O
MolWeight398.64
TPSA32.34
logP4.85
QED0.73
SAscore5.33
Similarity0.36
CC1CN1C(=O)C1CCCC2CC3CCCCC3C1C21CN(C(=O)C2CC2)C1
C24H36N2O2
MolWeight384.56
TPSA40.39
logP3.7
QED0.68
SAscore5.47
Similarity0.35
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)391.6
???
Molecular Refractivity (MR)110.553
???
Volume389
???
Density1.007
???
pKa6.416
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot2
???
nRing9
???
MaxRing19
???
nHet2
???
fChar0
???
nRig34
???
Flexibility0.059
???
Stereo Centers13
???
TPSA20.08
???
logS-4.749
???
logP4.835
???
Medicinal Chemistry
QED0.617
???
SAscore5.59
???
SCscore4.261
???
Fsp30.963
???
NPscore0.934
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.224
???
MDCK Permeability-2.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%--
???
Distribution
PPB100.000%
???
VD1.54
???
BBB Penetration++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+
???
CYP3A4 substrate-
???
Excretion
CL1.177
???
T1/20.918
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.966
???
IGC501.46
???
LC50FM7.846
???
LC50DM7.367
???
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 Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???