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C1=C2C(C(C3CCCCCC3)C3=C1CCCCC3)C13CCC1C1CCC213
C1=C2C(C(C3CCCCCC3)C3=C1CCCCC3)C13CCC1C1CCC213
Optimized 10
CC1=C2C(C3CCCCCC3)C3=C(CCCCCC3)C2C2CCC2C=C1
C26H38
MolWeight350.59
TPSA0.0
logP7.77
QED0.34
SAscore4.23
Similarity0.45
CCOC1CC2CCC2C2C3=C(CCCCC3)C2(C2CCCCCC2)C1
C25H40O
MolWeight356.59
TPSA9.23
logP7.06
QED0.39
SAscore4.29
Similarity0.44
C1=C2NC3(CCCCC3)C3C(=CC12)C(C1CCCCCC1)C1CCCCC13
C26H39N
MolWeight365.61
TPSA12.03
logP6.75
QED0.4
SAscore5.04
Similarity0.43
CCOC(=O)C1C2CCC2C2C(C3CCCCCC3)C3=C(CCCCC3)N12
C24H37NO2
MolWeight371.57
TPSA29.54
logP5.45
QED0.49
SAscore4.23
Similarity0.43
O=C1C(C2CCCCCC2)C2C=CC34CCCC2(C3CC4)N1C1CCCC1
C25H37NO
MolWeight367.58
TPSA20.31
logP5.86
QED0.44
SAscore5.62
Similarity0.41
C1=C2C3=C(CCCC3)C(C3CCCCC3)CCCC2C(/C=C/C2CCCC2)N1
C27H41N
MolWeight379.63
TPSA12.03
logP7.46
QED0.5
SAscore4.29
Similarity0.41
C=C1C2=C(CCCCCC2)C2CCC[C@H]2C1C1CCC2CCCCN21
C24H37N
MolWeight339.57
TPSA3.24
logP6.26
QED0.55
SAscore4.13
Similarity0.41
CC1(C)C(C2CCCCCCC(C3CCCC3)CC2)C2CCC21C1CCC1
C27H46
MolWeight370.67
TPSA0.0
logP8.4
QED0.47
SAscore4.45
Similarity0.41
C1=C2C(C(C3CCCCCC3)c3ccccc3C23CC3)C12CCCN2C1CCC1
C28H37N
MolWeight387.61
TPSA3.24
logP6.73
QED0.4
SAscore4.79
Similarity0.41
O=C1CCC2(CCC3C4=CCC4C=C(C4CC4)C32)N1C1CCCCCCCC1
C26H37NO
MolWeight379.59
TPSA20.31
logP6.17
QED0.53
SAscore5.23
Similarity0.38
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)348.57
???
Molecular Refractivity (MR)106.68
???
VolumeNone
???
DensityNone
???
pKa5.359
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing7
???
MaxRing19
???
nHet0
???
fChar0
???
nRig31
???
Flexibility0.032
???
Stereo Centers6
???
TPSA0.0
???
logS-6.379
???
logP7.21
???
Medicinal Chemistry
QED0.439
???
SAscore5.366
???
SCscore3.16
???
Fsp30.846
???
NPscore1.384
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.494
???
MDCK Permeability-2.3e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD1.991
???
BBB Penetration++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate-
???
Excretion
CL1.42
???
T1/20.86
???
Toxicity
hERG Blockers-
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors3.418
???
IGC501.537
???
LC50FM7.52
???
LC50DM8.776
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???