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C1CCC2C(C1)CCCC1CCC12
C1CCC2C(C1)CCCC1CCC12
Optimized 10
OC1CCC2C(CCS1)CCC1CCCCC12
C15H26OS
MolWeight254.44
TPSA20.23
logP4.05
QED0.7
SAscore4.02
Similarity0.65
C1CCC2C(C1)CCC1CC3CCC3CCCC12
C18H30
MolWeight246.44
TPSA0.0
logP5.42
QED0.54
SAscore3.63
Similarity0.63
COC1CCC2CCCC3CCCCCC3C21
C16H28O
MolWeight236.4
TPSA9.23
logP4.41
QED0.66
SAscore3.68
Similarity0.62
C1CCC2CCCCC3CCCC3C(CC1)CC2
C18H32
MolWeight248.45
TPSA0.0
logP5.95
QED0.5
SAscore4.41
Similarity0.6
COC(=O)C1CCC(C2CCC3CCCCCC32)C1
C17H28O2
MolWeight264.41
TPSA26.3
logP4.18
QED0.7
SAscore3.5
Similarity0.59
CCCCC1CCCC2C3CCCCC3CCC12
C18H32
MolWeight248.45
TPSA0.0
logP5.81
QED0.59
SAscore3.55
Similarity0.59
C1CCC(N2CCC[C@H]3CCC[C@@H]32)C2CCC2C1
C17H29N
MolWeight247.43
TPSA3.24
logP4.22
QED0.67
SAscore3.65
Similarity0.58
C1CCC2CCC3C(CCN3C3CC3)C2CC1
C16H27N
MolWeight233.4
TPSA3.24
logP3.83
QED0.67
SAscore3.58
Similarity0.56
C1CCC2C(C1)CCC1C3CCCCC3NCC21
C17H29N
MolWeight247.43
TPSA12.03
logP3.98
QED0.68
SAscore4.02
Similarity0.55
CC(=O)N1CCCC1C1CCCC2CCCCC21
C16H27NO
MolWeight249.4
TPSA20.31
logP3.6
QED0.69
SAscore3.4
Similarity0.54
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)178.32
???
Molecular Refractivity (MR)55.513
???
Volume193
???
Density0.924
???
pKa8.097
???
Check Acidbase
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nHA0
???
nHD0
???
nRot0
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nRing3
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MaxRing13
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nHet0
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fChar0
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nRig15
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Flexibility0.0
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Stereo Centers4
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TPSA0.0
???
logS-4.365
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logP4.003
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Medicinal Chemistry
QED0.526
???
SAscore3.245
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SCscore3.22
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Fsp31.0
???
NPscore0.933
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Lipinski RuleAccepted
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Pfizer RuleRejected
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GSK RuleRejected
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Golden TriangleRejected
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PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
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BMS Rule0 alert(s)
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Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.899
???
MDCK Permeability-2.2e-05
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Pgp-inhibitor---
???
Pgp-substrate---
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HIA+++
???
F20%+++
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F30%+++
???
Distribution
PPB80.624%
???
VD7.39
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BBB Penetration+++
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Fu22.249%
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Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
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Excretion
CL2.116
???
T1/20.004
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Toxicity
hERG Blockers---
???
H-HT+
???
DILI--
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AMES Toxicity---
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FDAMDD+
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Skin Sensitization++
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Carcinogencity+
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Eye Corrosion+++
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Eye Irritation+++
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Environmental Toxicity
Bioconcentration Factors3.599
???
IGC501.469
???
LC50FM5.201
???
LC50DM9.48
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Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
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NR-AhR---
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NR-Aromatase---
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NR-ER---
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NR-ER-LBD---
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NR-PPAR-gamma---
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SR-ARE---
???
SR-ATAD5---
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SR-HSE---
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SR-MMP---
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
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Genotoxic Carcinogenicity Rule0 alert(s)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???