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CC1CCC([Cl:1])C1.CC1CC[CH2:1]C[Cl+:1]C1
CC1CCC([Cl:1])C1.CC1CC[CH2:1]C[Cl+:1]C1
Optimized 10
CC1CCC(Cl)CC1C1CCCCC1
C13H23Cl
MolWeight214.78
TPSA0.0
logP4.61
QED0.56
SAscore3.45
Similarity0.44
CC1CCC(Cl)CC(C)C1CC1CCCNC1
C15H28ClN
MolWeight257.85
TPSA12.03
logP4.06
QED0.58
SAscore4.26
Similarity0.36
CC1CCCCC1C1C(C)CCC1Cl
C13H23Cl
MolWeight214.78
TPSA0.0
logP4.47
QED0.57
SAscore3.94
Similarity0.35
CC1CCCC(CCC2CCCC2)CC1
C15H28
MolWeight208.39
TPSA0.0
logP5.17
QED0.56
SAscore2.68
Similarity0.34
CC1CCC(Cl)CC1CCCCC1CCCCN1
C16H30ClN
MolWeight271.88
TPSA12.03
logP4.73
QED0.56
SAscore3.85
Similarity0.34
CC1CCC(C2CCCN(C(=O)C(C)Cl)CC2)C1
C15H26ClNO
MolWeight271.83
TPSA20.31
logP3.68
QED0.7
SAscore3.35
Similarity0.33
CC1CCC[C@@H](NC[C@H](C)C[C@@H]2CCCC[C@H]2C#N)C1
C18H32N2
MolWeight276.47
TPSA35.82
logP4.51
QED0.8
SAscore3.96
Similarity0.32
CN=C1C[C@@H](Cl)CC[C@H](CC2CCCCC2)C1
C15H26ClN
MolWeight255.83
TPSA12.36
logP4.83
QED0.49
SAscore3.75
Similarity0.32
CC1(C)CCCC1[C@@H]1CCC(Cl)CC2(CCC2)C1
C17H29Cl
MolWeight268.87
TPSA0.0
logP5.78
QED0.53
SAscore4.36
Similarity0.31
CC1CCC(Cl)CC12CCCCC2=O
C12H19ClO
MolWeight214.74
TPSA17.07
logP3.54
QED0.56
SAscore4.36
Similarity0.31
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)252.25
???
Molecular Refractivity (MR)65.405
???
Volume158
???
Density1.597
???
pKa8.483
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing2
???
MaxRing7
???
nHet2
???
fChar1
???
nRig12
???
Flexibility0.0
???
Stereo Centers3
???
TPSA0.0
???
logS-4.578
???
logP4.305
???
Medicinal Chemistry
QED0.564
???
SAscore4.757
???
SCscore3.158
???
Fsp31.0
???
NPscore0.45
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule3 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.901
???
MDCK Permeability-1.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB94.688%
???
VD2.349
???
BBB Penetration--
???
Fu33.604%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL2.45
???
T1/20.17
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors2.456
???
IGC501.22
???
LC50FM5.183
???
LC50DM9.626
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???